REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wpx_1_B DATA FIRST_RESID 5 DATA SEQUENCE AGELEFVPLA ANDDETVGQW LDLMALAAET GPRAAPPCNV DMVGSLRFAP DATA SEQUENCE PATALDDWVV RSGGRVVGAL RLALPDGAPT ARVDQLLVHP GRRRRGIGRA DATA SEQUENCE LWAHARELAR KHDRTTLTAT VVESLPSGPA QDPGPAAFAA AMGAHRSDIP DATA SEQUENCE AGTHQWLDLD RHDPLADGVP AVPAGYSLVT WGTITPDEYA VPVSELELXX DATA SEQUENCE XXXXXXRAAQ EVRTSYARQF ETMRVGRGRR AYHTGAVHDA TGALAGYTSV DATA SEQUENCE SKTTGNPAYA LQGMTVVHRE HRGHALGTLL KLANLEYVLR HEPEVRLVET DATA SEQUENCE ANAEDNHPMI AVNAALGFEP YDRWVFWTAE AGPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.574 177.584 -0.016 0.000 1.274 5 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 5 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 6 G N -0.258 108.533 108.800 -0.016 0.000 3.078 6 G HA2 0.428 4.388 3.960 -0.000 0.000 0.131 6 G HA3 0.428 4.388 3.960 -0.000 0.000 0.131 6 G C -1.521 173.377 174.900 -0.003 0.000 1.219 6 G CA -0.051 45.045 45.100 -0.007 0.000 1.319 6 G HN 0.150 nan 8.290 nan 0.000 0.653 7 E N 1.708 121.905 120.200 -0.005 0.000 2.341 7 E HA 0.168 4.518 4.350 -0.000 0.000 0.256 7 E C -0.262 176.322 176.600 -0.027 0.000 1.125 7 E CA 0.296 56.696 56.400 -0.001 0.000 0.939 7 E CB 0.585 30.285 29.700 0.000 0.000 0.991 7 E HN 0.227 nan 8.360 nan 0.000 0.458 8 L N 2.761 123.967 121.223 -0.029 0.000 2.292 8 L HA 0.214 4.553 4.340 -0.000 0.000 0.284 8 L C 0.836 177.626 176.870 -0.133 0.000 1.065 8 L CA -0.185 54.574 54.840 -0.135 0.000 0.806 8 L CB 0.881 42.813 42.059 -0.212 0.000 1.175 8 L HN 0.355 nan 8.230 nan 0.000 0.431 9 E N 3.260 123.347 120.200 -0.189 0.000 2.109 9 E HA 0.310 4.660 4.350 -0.000 0.000 0.278 9 E C -1.407 175.068 176.600 -0.208 0.000 0.954 9 E CA -0.702 55.642 56.400 -0.094 0.000 0.779 9 E CB 0.897 30.576 29.700 -0.035 0.000 1.093 9 E HN 0.288 nan 8.360 nan 0.000 0.401 10 F N 3.605 123.553 119.950 -0.004 0.000 2.404 10 F HA 0.265 4.792 4.527 -0.000 0.000 0.358 10 F C -0.043 175.922 175.800 0.275 0.000 1.120 10 F CA -0.500 57.527 58.000 0.044 0.000 1.144 10 F CB 1.173 39.993 39.000 -0.299 0.000 1.133 10 F HN 0.113 nan 8.300 nan 0.000 0.495 11 V N 5.379 125.522 119.914 0.381 0.000 2.588 11 V HA 0.390 4.510 4.120 -0.000 0.000 0.304 11 V C -2.267 173.741 176.094 -0.144 0.000 1.042 11 V CA -2.395 59.980 62.300 0.126 0.000 0.877 11 V CB 2.048 33.881 31.823 0.018 0.000 0.996 11 V HN 0.457 nan 8.190 nan 0.000 0.425 12 P HA 0.105 nan 4.420 nan 0.000 0.267 12 P C -0.812 176.199 177.300 -0.482 0.000 1.200 12 P CA -0.194 62.353 63.100 -0.923 0.000 0.772 12 P CB 0.469 31.663 31.700 -0.844 0.000 0.855 13 L N 3.149 124.080 121.223 -0.487 0.000 2.264 13 L HA 0.631 4.971 4.340 -0.000 0.000 0.287 13 L C -0.621 176.025 176.870 -0.372 0.000 1.039 13 L CA -0.488 54.113 54.840 -0.399 0.000 0.829 13 L CB -0.342 41.415 42.059 -0.503 0.000 1.211 13 L HN 0.345 nan 8.230 nan 0.000 0.427 14 A N 3.986 126.636 122.820 -0.283 0.000 2.342 14 A HA 0.747 5.067 4.320 -0.000 0.000 0.323 14 A C 0.938 178.418 177.584 -0.174 0.000 1.125 14 A CA -0.079 51.824 52.037 -0.224 0.000 0.785 14 A CB 1.376 20.264 19.000 -0.188 0.000 1.221 14 A HN 1.024 nan 8.150 nan 0.000 0.463 15 A N 1.890 124.616 122.820 -0.157 0.000 2.024 15 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 15 A C 1.500 179.044 177.584 -0.068 0.000 1.164 15 A CA 1.921 53.895 52.037 -0.105 0.000 0.643 15 A CB -0.942 17.987 19.000 -0.118 0.000 0.806 15 A HN 1.019 nan 8.150 nan 0.000 0.451 16 N N -1.286 117.368 118.700 -0.077 0.000 2.467 16 N HA -0.045 4.695 4.740 -0.000 0.000 0.184 16 N C 0.098 175.583 175.510 -0.042 0.000 1.106 16 N CA 0.523 53.541 53.050 -0.053 0.000 0.892 16 N CB -0.022 38.431 38.487 -0.058 0.000 0.969 16 N HN 0.242 nan 8.380 nan 0.000 0.454 17 D N 1.078 121.447 120.400 -0.052 0.000 2.500 17 D HA 0.069 4.709 4.640 -0.000 0.000 0.219 17 D C 0.016 176.307 176.300 -0.015 0.000 1.137 17 D CA -0.501 53.474 54.000 -0.041 0.000 0.946 17 D CB 0.567 41.328 40.800 -0.064 0.000 1.022 17 D HN -0.016 nan 8.370 nan 0.000 0.518 18 D N 2.068 122.468 120.400 -0.001 0.000 2.116 18 D HA -0.221 4.419 4.640 -0.000 0.000 0.193 18 D C 1.533 177.851 176.300 0.029 0.000 0.998 18 D CA 1.088 55.099 54.000 0.019 0.000 0.836 18 D CB 0.145 40.955 40.800 0.016 0.000 0.951 18 D HN 0.529 nan 8.370 nan 0.000 0.449 19 E N 0.049 120.260 120.200 0.018 0.000 2.033 19 E HA -0.170 4.180 4.350 -0.000 0.000 0.199 19 E C 1.956 178.579 176.600 0.038 0.000 1.011 19 E CA 2.048 58.462 56.400 0.023 0.000 0.815 19 E CB -0.358 29.348 29.700 0.011 0.000 0.755 19 E HN 0.155 nan 8.360 nan 0.000 0.451 20 T N -0.301 114.268 114.554 0.026 0.000 2.777 20 T HA -0.084 4.265 4.350 -0.000 0.000 0.266 20 T C 1.912 176.668 174.700 0.093 0.000 1.040 20 T CA 1.211 63.331 62.100 0.034 0.000 1.141 20 T CB -0.294 68.562 68.868 -0.020 0.000 0.868 20 T HN 0.002 nan 8.240 nan 0.000 0.444 21 V N 1.566 121.531 119.914 0.086 0.000 2.295 21 V HA -0.126 3.993 4.120 -0.000 0.000 0.246 21 V C 2.889 179.131 176.094 0.248 0.000 1.049 21 V CA 2.023 64.442 62.300 0.198 0.000 1.024 21 V CB -1.380 30.527 31.823 0.141 0.000 0.648 21 V HN 0.598 nan 8.190 nan 0.000 0.447 22 G N -1.182 107.700 108.800 0.137 0.000 2.442 22 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 22 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 22 G C 1.501 176.459 174.900 0.096 0.000 1.141 22 G CA 0.829 45.988 45.100 0.098 0.000 0.763 22 G HN 0.565 nan 8.290 nan 0.000 0.554 23 Q N -1.351 118.522 119.800 0.121 0.000 2.123 23 Q HA -0.085 4.255 4.340 -0.000 0.000 0.199 23 Q C 2.221 178.319 176.000 0.163 0.000 0.966 23 Q CA 1.000 56.872 55.803 0.115 0.000 0.845 23 Q CB -0.194 28.607 28.738 0.104 0.000 0.907 23 Q HN 0.669 nan 8.270 nan 0.000 0.439 24 W N 1.729 123.032 121.300 0.006 0.000 2.355 24 W HA -0.171 4.489 4.660 -0.000 0.000 0.309 24 W C 1.538 178.058 176.519 0.002 0.000 1.206 24 W CA 1.264 58.613 57.345 0.008 0.000 1.284 24 W CB -0.398 29.067 29.460 0.008 0.000 1.145 24 W HN 0.006 nan 8.180 nan 0.000 0.502 25 L N 0.464 121.615 121.223 -0.121 0.000 2.012 25 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 25 L C 2.275 179.010 176.870 -0.225 0.000 1.073 25 L CA 1.918 56.572 54.840 -0.309 0.000 0.748 25 L CB -1.077 40.909 42.059 -0.121 0.000 0.891 25 L HN -0.086 nan 8.230 nan 0.000 0.431 26 D N -0.097 120.243 120.400 -0.101 0.000 2.144 26 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 26 D C 2.051 178.284 176.300 -0.113 0.000 0.984 26 D CA 1.004 54.956 54.000 -0.081 0.000 0.834 26 D CB -0.172 40.614 40.800 -0.022 0.000 0.955 26 D HN 0.158 nan 8.370 nan 0.000 0.465 27 L N 0.046 121.207 121.223 -0.104 0.000 2.046 27 L HA -0.099 4.240 4.340 -0.000 0.000 0.208 27 L C 2.182 178.942 176.870 -0.183 0.000 1.077 27 L CA 1.522 56.291 54.840 -0.118 0.000 0.747 27 L CB -0.369 41.682 42.059 -0.013 0.000 0.896 27 L HN -0.031 nan 8.230 nan 0.000 0.432 28 M N -1.000 118.447 119.600 -0.256 0.000 2.086 28 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 28 M C 2.317 178.496 176.300 -0.201 0.000 1.067 28 M CA 1.816 56.958 55.300 -0.263 0.000 1.116 28 M CB -0.555 31.795 32.600 -0.418 0.000 1.348 28 M HN 0.457 nan 8.290 nan 0.000 0.407 29 A N 0.317 123.021 122.820 -0.194 0.000 1.902 29 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 29 A C 2.152 179.658 177.584 -0.130 0.000 1.181 29 A CA 1.199 53.148 52.037 -0.147 0.000 0.623 29 A CB -0.912 18.012 19.000 -0.126 0.000 0.818 29 A HN 0.494 nan 8.150 nan 0.000 0.443 30 L N -0.591 120.544 121.223 -0.147 0.000 2.056 30 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 30 L C 2.692 179.466 176.870 -0.160 0.000 1.078 30 L CA 2.169 56.914 54.840 -0.158 0.000 0.749 30 L CB -0.973 40.954 42.059 -0.220 0.000 0.901 30 L HN 0.416 nan 8.230 nan 0.000 0.433 31 A N -0.415 122.303 122.820 -0.170 0.000 1.968 31 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 31 A C 2.376 179.904 177.584 -0.093 0.000 1.169 31 A CA 1.254 53.210 52.037 -0.136 0.000 0.638 31 A CB -0.602 18.323 19.000 -0.125 0.000 0.812 31 A HN 0.528 nan 8.150 nan 0.000 0.446 32 A N 0.213 122.976 122.820 -0.095 0.000 2.070 32 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 32 A C 1.757 179.305 177.584 -0.059 0.000 1.159 32 A CA 1.417 53.411 52.037 -0.071 0.000 0.656 32 A CB -0.477 18.472 19.000 -0.085 0.000 0.800 32 A HN 0.673 nan 8.150 nan 0.000 0.453 33 E N -0.471 119.689 120.200 -0.067 0.000 2.204 33 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 33 E C 1.384 177.962 176.600 -0.037 0.000 0.990 33 E CA 1.479 57.847 56.400 -0.053 0.000 0.821 33 E CB -0.202 29.465 29.700 -0.056 0.000 0.750 33 E HN 0.785 nan 8.360 nan 0.000 0.477 34 T N -2.568 111.964 114.554 -0.036 0.000 3.200 34 T HA 0.335 4.685 4.350 -0.000 0.000 0.284 34 T C 0.602 175.299 174.700 -0.005 0.000 1.009 34 T CA -0.187 61.902 62.100 -0.018 0.000 0.907 34 T CB 0.847 69.703 68.868 -0.021 0.000 1.120 34 T HN 0.089 nan 8.240 nan 0.000 0.534 35 G N 2.362 111.160 108.800 -0.003 0.000 2.630 35 G HA2 0.648 4.608 3.960 -0.000 0.000 0.223 35 G HA3 0.648 4.608 3.960 -0.000 0.000 0.223 35 G C -2.259 172.678 174.900 0.062 0.000 1.434 35 G CA -1.357 43.755 45.100 0.019 0.000 1.057 35 G HN 0.306 nan 8.290 nan 0.000 0.570 36 P HA 0.169 nan 4.420 nan 0.000 0.272 36 P C -0.126 177.277 177.300 0.172 0.000 1.230 36 P CA -0.477 62.733 63.100 0.184 0.000 0.788 36 P CB 0.600 32.447 31.700 0.245 0.000 0.949 37 R N 0.964 121.576 120.500 0.187 0.000 2.494 37 R HA 0.307 4.647 4.340 -0.000 0.000 0.291 37 R C -0.567 175.836 176.300 0.172 0.000 0.953 37 R CA 0.524 56.624 56.100 0.001 0.000 1.098 37 R CB -0.534 29.541 30.300 -0.375 0.000 0.911 37 R HN 0.671 nan 8.270 nan 0.000 0.407 38 A N 3.194 126.065 122.820 0.085 0.000 2.597 38 A HA 0.554 4.874 4.320 -0.000 0.000 0.292 38 A C -1.318 176.305 177.584 0.065 0.000 1.057 38 A CA -0.348 51.853 52.037 0.273 0.000 0.674 38 A CB 1.032 20.157 19.000 0.209 0.000 1.278 38 A HN 0.867 nan 8.150 nan 0.000 0.416 39 A N 2.081 124.958 122.820 0.096 0.000 2.488 39 A HA 0.596 4.916 4.320 -0.000 0.000 0.249 39 A C -2.146 175.248 177.584 -0.317 0.000 1.083 39 A CA -0.733 51.002 52.037 -0.503 0.000 0.768 39 A CB -0.888 17.951 19.000 -0.267 0.000 1.017 39 A HN 0.545 nan 8.150 nan 0.000 0.496 40 P HA 0.155 nan 4.420 nan 0.000 0.267 40 P C -2.515 174.688 177.300 -0.161 0.000 1.195 40 P CA -0.598 62.373 63.100 -0.214 0.000 0.773 40 P CB -0.428 31.155 31.700 -0.195 0.000 0.837 41 P HA 0.013 nan 4.420 nan 0.000 0.267 41 P C -0.345 176.893 177.300 -0.103 0.000 1.205 41 P CA -0.073 62.955 63.100 -0.121 0.000 0.765 41 P CB 0.198 31.796 31.700 -0.171 0.000 0.828 42 C N 4.586 123.845 119.300 -0.067 0.000 2.325 42 C HA 0.231 4.691 4.460 -0.000 0.000 0.347 42 C C 1.756 176.726 174.990 -0.032 0.000 1.263 42 C CA -0.422 58.572 59.018 -0.038 0.000 1.806 42 C CB -1.258 26.479 27.740 -0.005 0.000 2.405 42 C HN 0.495 nan 8.230 nan 0.000 0.537 43 N N 3.252 121.932 118.700 -0.033 0.000 2.205 43 N HA -0.117 4.622 4.740 -0.000 0.000 0.186 43 N C 1.735 177.267 175.510 0.037 0.000 1.015 43 N CA 1.292 54.332 53.050 -0.017 0.000 0.862 43 N CB -0.175 38.303 38.487 -0.014 0.000 0.986 43 N HN 0.690 nan 8.380 nan 0.000 0.429 44 V N 1.151 121.092 119.914 0.044 0.000 2.295 44 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 44 V C 2.109 178.262 176.094 0.098 0.000 1.049 44 V CA 1.869 64.213 62.300 0.073 0.000 1.024 44 V CB -0.574 31.285 31.823 0.061 0.000 0.648 44 V HN 0.247 nan 8.190 nan 0.000 0.447 45 D N -0.373 120.074 120.400 0.078 0.000 2.084 45 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 45 D C 2.151 178.528 176.300 0.128 0.000 0.990 45 D CA 1.532 55.589 54.000 0.096 0.000 0.826 45 D CB -0.125 40.715 40.800 0.066 0.000 0.971 45 D HN 0.139 nan 8.370 nan 0.000 0.453 46 M N 0.132 119.787 119.600 0.092 0.000 2.067 46 M HA -0.093 4.387 4.480 -0.000 0.000 0.260 46 M C 2.457 178.940 176.300 0.306 0.000 1.069 46 M CA 0.729 56.117 55.300 0.148 0.000 1.117 46 M CB -1.128 31.411 32.600 -0.103 0.000 1.334 46 M HN 0.002 nan 8.290 nan 0.000 0.407 47 V N 0.258 120.320 119.914 0.245 0.000 2.343 47 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 47 V C 2.598 178.804 176.094 0.187 0.000 1.051 47 V CA 2.005 64.453 62.300 0.246 0.000 1.036 47 V CB -1.753 30.175 31.823 0.174 0.000 0.654 47 V HN 0.596 nan 8.190 nan 0.000 0.451 48 G N 0.110 109.044 108.800 0.223 0.000 2.448 48 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.219 48 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.219 48 G C 1.765 176.839 174.900 0.291 0.000 1.127 48 G CA 1.202 46.502 45.100 0.334 0.000 0.766 48 G HN 0.664 nan 8.290 nan 0.000 0.552 49 S N 0.072 115.912 115.700 0.234 0.000 2.515 49 S HA 0.128 4.598 4.470 -0.000 0.000 0.231 49 S C 2.098 176.763 174.600 0.108 0.000 0.987 49 S CA 0.456 58.776 58.200 0.200 0.000 0.936 49 S CB -0.179 63.151 63.200 0.217 0.000 0.766 49 S HN 0.300 nan 8.310 nan 0.000 0.528 50 L N -0.077 121.173 121.223 0.046 0.000 2.375 50 L HA 0.255 4.595 4.340 -0.000 0.000 0.215 50 L C 2.875 179.640 176.870 -0.175 0.000 1.108 50 L CA 0.461 55.249 54.840 -0.087 0.000 0.830 50 L CB -0.177 41.797 42.059 -0.143 0.000 0.959 50 L HN 0.235 nan 8.230 nan 0.000 0.457 51 R N -0.675 119.652 120.500 -0.289 0.000 2.225 51 R HA 0.184 4.524 4.340 -0.000 0.000 0.194 51 R C -0.355 175.475 176.300 -0.783 0.000 0.957 51 R CA 0.364 56.067 56.100 -0.663 0.000 1.042 51 R CB 0.472 30.130 30.300 -1.071 0.000 1.004 51 R HN 0.107 nan 8.270 nan 0.000 0.509 52 F N 0.564 120.524 119.950 0.017 0.000 2.577 52 F HA 0.504 5.030 4.527 -0.000 0.000 0.344 52 F C -0.068 175.743 175.800 0.019 0.000 1.145 52 F CA -1.097 56.912 58.000 0.015 0.000 0.996 52 F CB 1.521 40.538 39.000 0.029 0.000 1.248 52 F HN -0.128 nan 8.300 nan 0.000 0.447 53 A N 4.115 127.014 122.820 0.131 0.000 2.282 53 A HA 0.876 5.195 4.320 -0.000 0.000 0.319 53 A C -2.404 175.212 177.584 0.053 0.000 1.121 53 A CA -1.829 50.254 52.037 0.076 0.000 0.836 53 A CB 0.461 19.472 19.000 0.020 0.000 1.146 53 A HN 0.402 nan 8.150 nan 0.000 0.494 54 P HA 0.208 nan 4.420 nan 0.000 0.271 54 P C -2.646 174.552 177.300 -0.170 0.000 1.233 54 P CA -1.022 62.051 63.100 -0.044 0.000 0.789 54 P CB -0.829 30.927 31.700 0.093 0.000 0.951 55 P HA -0.024 nan 4.420 nan 0.000 0.266 55 P C 0.149 177.340 177.300 -0.181 0.000 1.193 55 P CA 0.909 63.801 63.100 -0.347 0.000 0.770 55 P CB -0.268 31.082 31.700 -0.584 0.000 0.836 56 A N 0.934 123.681 122.820 -0.121 0.000 2.704 56 A HA -0.158 4.162 4.320 -0.000 0.000 0.299 56 A C 0.193 177.744 177.584 -0.055 0.000 1.507 56 A CA 1.406 53.400 52.037 -0.073 0.000 0.776 56 A CB -2.535 16.427 19.000 -0.064 0.000 1.027 56 A HN 0.508 nan 8.150 nan 0.000 0.475 57 T N -0.619 113.903 114.554 -0.053 0.000 2.952 57 T HA 0.692 5.042 4.350 -0.000 0.000 0.305 57 T C -0.091 174.584 174.700 -0.041 0.000 1.064 57 T CA 0.175 62.251 62.100 -0.041 0.000 1.008 57 T CB 1.811 70.664 68.868 -0.026 0.000 1.078 57 T HN 1.714 nan 8.240 nan 0.000 0.459 58 A N 3.199 125.986 122.820 -0.055 0.000 2.312 58 A HA 0.878 5.197 4.320 -0.000 0.000 0.326 58 A C -0.428 177.114 177.584 -0.071 0.000 1.172 58 A CA -0.706 51.295 52.037 -0.060 0.000 0.821 58 A CB 0.386 19.344 19.000 -0.070 0.000 1.166 58 A HN 0.812 nan 8.150 nan 0.000 0.493 59 L N 1.085 122.276 121.223 -0.052 0.000 2.344 59 L HA 0.556 4.896 4.340 -0.000 0.000 0.272 59 L C -0.506 176.348 176.870 -0.028 0.000 1.035 59 L CA -0.751 54.063 54.840 -0.042 0.000 0.807 59 L CB 1.392 43.429 42.059 -0.036 0.000 1.237 59 L HN 0.615 nan 8.230 nan 0.000 0.442 60 D N 1.119 121.529 120.400 0.017 0.000 2.358 60 D HA 0.244 4.884 4.640 -0.000 0.000 0.253 60 D C -1.515 174.915 176.300 0.217 0.000 1.288 60 D CA -0.351 53.730 54.000 0.135 0.000 0.950 60 D CB 1.146 42.079 40.800 0.221 0.000 1.197 60 D HN 0.421 nan 8.370 nan 0.000 0.550 61 D N 2.454 122.869 120.400 0.025 0.000 2.192 61 D HA 0.457 5.097 4.640 -0.000 0.000 0.246 61 D C -0.391 175.816 176.300 -0.155 0.000 1.042 61 D CA -0.125 53.866 54.000 -0.014 0.000 0.847 61 D CB 1.239 41.912 40.800 -0.212 0.000 1.186 61 D HN 0.280 nan 8.370 nan 0.000 0.461 62 W N 0.858 122.134 121.300 -0.040 0.000 3.138 62 W HA 0.430 5.090 4.660 -0.000 0.000 0.331 62 W C -0.421 176.086 176.519 -0.021 0.000 1.166 62 W CA -0.849 56.511 57.345 0.024 0.000 1.212 62 W CB 1.180 30.766 29.460 0.209 0.000 1.399 62 W HN 0.130 nan 8.180 nan 0.000 0.514 63 V N 0.280 120.291 119.914 0.162 0.000 3.096 63 V HA 0.859 4.979 4.120 -0.000 0.000 0.319 63 V C -1.082 175.051 176.094 0.066 0.000 1.103 63 V CA -1.132 61.232 62.300 0.106 0.000 1.016 63 V CB 1.351 33.198 31.823 0.040 0.000 1.090 63 V HN 0.410 nan 8.190 nan 0.000 0.449 64 V N 1.933 121.817 119.914 -0.050 0.000 2.680 64 V HA 0.701 4.820 4.120 -0.000 0.000 0.309 64 V C -0.321 175.675 176.094 -0.164 0.000 1.052 64 V CA -0.630 61.506 62.300 -0.274 0.000 0.908 64 V CB 1.841 33.314 31.823 -0.583 0.000 1.001 64 V HN 1.053 nan 8.190 nan 0.000 0.431 65 R N 3.304 123.697 120.500 -0.179 0.000 2.711 65 R HA 0.714 5.054 4.340 -0.000 0.000 0.284 65 R C -1.171 175.062 176.300 -0.112 0.000 0.968 65 R CA -0.593 55.445 56.100 -0.103 0.000 0.924 65 R CB 2.087 32.350 30.300 -0.060 0.000 1.162 65 R HN 0.673 nan 8.270 nan 0.000 0.465 66 S N -0.056 115.595 115.700 -0.082 0.000 2.677 66 S HA 0.436 4.906 4.470 -0.000 0.000 0.283 66 S C 0.251 174.817 174.600 -0.057 0.000 1.159 66 S CA 0.261 58.416 58.200 -0.075 0.000 1.001 66 S CB 1.338 64.487 63.200 -0.084 0.000 1.032 66 S HN 0.909 nan 8.310 nan 0.000 0.487 67 G N 2.905 111.679 108.800 -0.044 0.000 2.305 67 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.287 67 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.287 67 G C 1.329 176.211 174.900 -0.028 0.000 1.036 67 G CA 0.884 45.964 45.100 -0.034 0.000 0.887 67 G HN 2.265 nan 8.290 nan 0.000 0.505 68 G N -1.738 107.046 108.800 -0.027 0.000 2.205 68 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.261 68 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.261 68 G C 0.446 175.337 174.900 -0.015 0.000 0.980 68 G CA 1.273 46.362 45.100 -0.019 0.000 0.632 68 G HN 1.833 nan 8.290 nan 0.000 0.533 69 R N -0.460 120.027 120.500 -0.022 0.000 2.787 69 R HA 0.769 5.108 4.340 -0.000 0.000 0.271 69 R C -0.150 176.146 176.300 -0.007 0.000 0.993 69 R CA -0.981 55.114 56.100 -0.008 0.000 0.993 69 R CB 1.518 31.811 30.300 -0.012 0.000 1.155 69 R HN 0.142 nan 8.270 nan 0.000 0.486 70 V N 2.362 122.293 119.914 0.028 0.000 2.521 70 V HA 0.070 4.189 4.120 -0.000 0.000 0.286 70 V C 0.913 177.043 176.094 0.060 0.000 1.034 70 V CA 0.047 62.375 62.300 0.047 0.000 1.045 70 V CB 1.221 33.106 31.823 0.104 0.000 0.974 70 V HN 0.798 nan 8.190 nan 0.000 0.480 71 V N 1.520 121.450 119.914 0.027 0.000 3.432 71 V HA 0.798 4.918 4.120 -0.000 0.000 0.298 71 V C 0.520 176.659 176.094 0.075 0.000 1.464 71 V CA 0.529 62.855 62.300 0.042 0.000 1.046 71 V CB 0.087 31.876 31.823 -0.057 0.000 0.887 71 V HN 1.002 nan 8.190 nan 0.000 0.441 72 G N -0.775 108.068 108.800 0.071 0.000 2.466 72 G HA2 0.800 4.760 3.960 -0.000 0.000 0.291 72 G HA3 0.800 4.760 3.960 -0.000 0.000 0.291 72 G C -1.554 173.422 174.900 0.128 0.000 1.460 72 G CA -0.013 45.139 45.100 0.085 0.000 0.791 72 G HN 1.154 nan 8.290 nan 0.000 0.505 73 A N -0.675 122.249 122.820 0.174 0.000 2.574 73 A HA 0.864 5.184 4.320 -0.000 0.000 0.297 73 A C -1.816 175.908 177.584 0.232 0.000 1.062 73 A CA -0.556 51.619 52.037 0.230 0.000 0.686 73 A CB 2.039 21.263 19.000 0.373 0.000 1.285 73 A HN 2.073 nan 8.150 nan 0.000 0.403 74 L N 1.392 122.770 121.223 0.258 0.000 2.409 74 L HA 0.809 5.149 4.340 -0.000 0.000 0.272 74 L C -0.721 176.294 176.870 0.241 0.000 0.980 74 L CA -0.134 54.858 54.840 0.254 0.000 0.826 74 L CB 1.697 43.929 42.059 0.289 0.000 1.268 74 L HN 0.756 nan 8.230 nan 0.000 0.407 75 R N 5.776 126.388 120.500 0.187 0.000 2.561 75 R HA 0.697 5.037 4.340 -0.000 0.000 0.297 75 R C -1.509 174.855 176.300 0.108 0.000 0.969 75 R CA -0.835 55.355 56.100 0.150 0.000 0.879 75 R CB 2.049 32.428 30.300 0.132 0.000 1.178 75 R HN 0.576 nan 8.270 nan 0.000 0.445 76 L N 1.761 123.034 121.223 0.083 0.000 2.334 76 L HA 0.732 5.072 4.340 -0.000 0.000 0.276 76 L C -0.252 176.614 176.870 -0.007 0.000 1.014 76 L CA -1.015 53.838 54.840 0.021 0.000 0.815 76 L CB 2.045 44.092 42.059 -0.020 0.000 1.268 76 L HN 0.692 nan 8.230 nan 0.000 0.428 77 A N 4.263 127.073 122.820 -0.017 0.000 2.318 77 A HA 0.751 5.071 4.320 -0.000 0.000 0.317 77 A C -1.012 176.532 177.584 -0.067 0.000 1.159 77 A CA -0.499 51.519 52.037 -0.032 0.000 0.799 77 A CB 1.044 20.047 19.000 0.006 0.000 1.194 77 A HN 0.464 nan 8.150 nan 0.000 0.479 78 L N 3.715 124.872 121.223 -0.110 0.000 2.318 78 L HA 0.395 4.735 4.340 -0.000 0.000 0.277 78 L C -2.598 174.225 176.870 -0.079 0.000 1.008 78 L CA -1.968 52.794 54.840 -0.131 0.000 0.846 78 L CB 0.740 42.639 42.059 -0.267 0.000 1.220 78 L HN 0.364 nan 8.230 nan 0.000 0.423 79 P HA 0.072 nan 4.420 nan 0.000 0.271 79 P C -0.456 176.827 177.300 -0.028 0.000 1.226 79 P CA -0.273 62.811 63.100 -0.028 0.000 0.765 79 P CB 0.528 32.220 31.700 -0.013 0.000 0.835 80 D N 2.898 123.281 120.400 -0.027 0.000 2.571 80 D HA 0.095 4.734 4.640 -0.000 0.000 0.231 80 D C 1.697 177.990 176.300 -0.012 0.000 1.133 80 D CA 1.700 55.689 54.000 -0.019 0.000 0.862 80 D CB -0.044 40.744 40.800 -0.019 0.000 1.179 80 D HN 0.697 nan 8.370 nan 0.000 0.474 81 G N 0.699 109.496 108.800 -0.006 0.000 2.168 81 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.263 81 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.263 81 G C 0.354 175.252 174.900 -0.002 0.000 0.977 81 G CA 0.551 45.649 45.100 -0.003 0.000 0.659 81 G HN 0.876 nan 8.290 nan 0.000 0.533 82 A N -0.106 122.711 122.820 -0.005 0.000 2.330 82 A HA 0.895 5.214 4.320 -0.000 0.000 0.329 82 A C -1.053 176.529 177.584 -0.004 0.000 1.135 82 A CA -0.971 51.063 52.037 -0.004 0.000 0.817 82 A CB 1.459 20.456 19.000 -0.006 0.000 1.269 82 A HN 0.084 nan 8.150 nan 0.000 0.469 83 P HA 0.108 nan 4.420 nan 0.000 0.255 83 P C 0.024 177.323 177.300 -0.002 0.000 1.301 83 P CA 0.582 63.682 63.100 0.000 0.000 0.817 83 P CB 0.153 31.855 31.700 0.002 0.000 1.259 84 T N 0.451 115.002 114.554 -0.006 0.000 2.932 84 T HA 0.671 5.021 4.350 -0.000 0.000 0.289 84 T C -0.662 174.026 174.700 -0.021 0.000 1.039 84 T CA -0.402 61.695 62.100 -0.006 0.000 1.024 84 T CB 1.960 70.828 68.868 0.001 0.000 1.090 84 T HN -0.049 nan 8.240 nan 0.000 0.496 85 A N 2.068 124.874 122.820 -0.023 0.000 2.375 85 A HA 0.713 5.033 4.320 -0.000 0.000 0.295 85 A C -0.493 177.079 177.584 -0.021 0.000 1.066 85 A CA -0.778 51.232 52.037 -0.046 0.000 0.722 85 A CB 1.021 19.977 19.000 -0.074 0.000 1.206 85 A HN 0.776 nan 8.150 nan 0.000 0.435 86 R N 2.548 123.043 120.500 -0.009 0.000 2.265 86 R HA 0.552 4.892 4.340 -0.000 0.000 0.319 86 R C -1.263 175.058 176.300 0.036 0.000 1.006 86 R CA -0.353 55.764 56.100 0.027 0.000 0.880 86 R CB 1.063 31.381 30.300 0.031 0.000 1.077 86 R HN 0.426 nan 8.270 nan 0.000 0.454 87 V N 5.732 125.689 119.914 0.072 0.000 2.370 87 V HA 0.030 4.149 4.120 -0.000 0.000 0.257 87 V C 0.201 176.349 176.094 0.091 0.000 1.064 87 V CA 0.054 62.408 62.300 0.090 0.000 0.975 87 V CB 0.937 32.854 31.823 0.156 0.000 1.067 87 V HN 0.876 nan 8.190 nan 0.000 0.485 88 D N 2.790 123.238 120.400 0.081 0.000 2.289 88 D HA 0.037 4.677 4.640 -0.000 0.000 0.207 88 D C 0.836 177.189 176.300 0.088 0.000 0.966 88 D CA 0.879 54.924 54.000 0.074 0.000 0.868 88 D CB 0.533 41.380 40.800 0.078 0.000 0.943 88 D HN 0.671 nan 8.370 nan 0.000 0.514 89 Q N 0.098 119.970 119.800 0.120 0.000 2.320 89 Q HA 0.491 4.831 4.340 -0.000 0.000 0.272 89 Q C -2.059 174.037 176.000 0.160 0.000 1.023 89 Q CA -0.565 55.322 55.803 0.140 0.000 0.855 89 Q CB 1.867 30.726 28.738 0.201 0.000 1.367 89 Q HN 0.035 nan 8.270 nan 0.000 0.406 90 L N 5.310 126.619 121.223 0.142 0.000 2.620 90 L HA 0.559 4.899 4.340 -0.000 0.000 0.261 90 L C -2.170 174.747 176.870 0.078 0.000 0.978 90 L CA -0.288 54.647 54.840 0.158 0.000 0.897 90 L CB 1.278 43.480 42.059 0.237 0.000 1.207 90 L HN 0.673 nan 8.230 nan 0.000 0.425 91 L N 4.846 126.118 121.223 0.081 0.000 2.386 91 L HA 0.732 5.071 4.340 -0.000 0.000 0.271 91 L C -1.347 175.538 176.870 0.024 0.000 0.993 91 L CA -0.730 54.128 54.840 0.030 0.000 0.819 91 L CB 2.433 44.527 42.059 0.058 0.000 1.294 91 L HN 0.306 nan 8.230 nan 0.000 0.414 92 V N 2.701 122.602 119.914 -0.022 0.000 2.540 92 V HA 0.234 4.354 4.120 -0.000 0.000 0.302 92 V C -0.254 175.864 176.094 0.041 0.000 1.035 92 V CA -0.713 61.588 62.300 0.002 0.000 0.873 92 V CB 1.675 33.463 31.823 -0.059 0.000 0.992 92 V HN 0.766 nan 8.190 nan 0.000 0.428 93 H N 7.393 126.445 119.070 -0.029 0.000 3.167 93 H HA -0.031 4.525 4.556 -0.000 0.000 0.306 93 H C -1.642 173.664 175.328 -0.037 0.000 0.965 93 H CA -0.462 55.570 56.048 -0.028 0.000 1.408 93 H CB 1.128 30.878 29.762 -0.021 0.000 1.406 93 H HN 0.416 nan 8.280 nan 0.000 0.576 94 P HA -0.152 nan 4.420 nan 0.000 0.218 94 P C 1.190 178.570 177.300 0.133 0.000 1.146 94 P CA 1.901 65.013 63.100 0.019 0.000 0.813 94 P CB 0.148 31.798 31.700 -0.083 0.000 0.778 95 G N -1.254 107.785 108.800 0.398 0.000 2.880 95 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.209 95 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.209 95 G C 1.173 176.112 174.900 0.065 0.000 1.157 95 G CA -0.021 45.209 45.100 0.216 0.000 0.779 95 G HN 0.197 nan 8.290 nan 0.000 0.539 96 R N 0.168 120.707 120.500 0.065 0.000 2.700 96 R HA 0.296 4.636 4.340 -0.000 0.000 0.399 96 R C -0.072 176.226 176.300 -0.003 0.000 1.115 96 R CA -0.433 55.656 56.100 -0.019 0.000 1.058 96 R CB 0.621 30.870 30.300 -0.085 0.000 1.389 96 R HN 0.095 nan 8.270 nan 0.000 0.582 97 R N 0.694 121.198 120.500 0.006 0.000 2.500 97 R HA 0.260 4.599 4.340 -0.000 0.000 0.275 97 R C 0.422 176.711 176.300 -0.018 0.000 1.051 97 R CA -0.320 55.770 56.100 -0.018 0.000 1.088 97 R CB 0.577 30.861 30.300 -0.027 0.000 1.063 97 R HN -0.004 nan 8.270 nan 0.000 0.511 98 R N 1.184 121.669 120.500 -0.024 0.000 3.423 98 R HA -0.199 4.140 4.340 -0.000 0.000 0.271 98 R C -0.042 176.260 176.300 0.003 0.000 1.093 98 R CA 0.578 56.675 56.100 -0.006 0.000 0.730 98 R CB -1.268 29.030 30.300 -0.003 0.000 1.190 98 R HN 0.564 nan 8.270 nan 0.000 0.437 99 R N -0.729 119.773 120.500 0.004 0.000 2.509 99 R HA 0.220 4.560 4.340 -0.000 0.000 0.297 99 R C 1.297 177.610 176.300 0.023 0.000 0.951 99 R CA 1.073 57.177 56.100 0.007 0.000 1.103 99 R CB 0.818 31.114 30.300 -0.007 0.000 1.283 99 R HN 0.495 nan 8.270 nan 0.000 0.534 100 G N 0.306 109.130 108.800 0.040 0.000 2.176 100 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.232 100 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.232 100 G C 0.848 175.802 174.900 0.089 0.000 0.986 100 G CA 0.374 45.518 45.100 0.073 0.000 0.643 100 G HN 0.252 nan 8.290 nan 0.000 0.522 101 I N 1.227 121.826 120.570 0.050 0.000 2.113 101 I HA -0.040 4.129 4.170 -0.000 0.000 0.238 101 I C 3.109 179.284 176.117 0.097 0.000 1.070 101 I CA 1.775 63.102 61.300 0.045 0.000 1.332 101 I CB -0.758 37.239 38.000 -0.004 0.000 1.044 101 I HN 0.258 nan 8.210 nan 0.000 0.402 102 G N 0.920 109.742 108.800 0.037 0.000 2.574 102 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.220 102 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.220 102 G C 1.761 176.904 174.900 0.405 0.000 1.173 102 G CA 1.337 46.450 45.100 0.022 0.000 0.772 102 G HN 0.326 nan 8.290 nan 0.000 0.585 103 R N 0.656 121.401 120.500 0.410 0.000 2.080 103 R HA -0.004 4.336 4.340 -0.000 0.000 0.236 103 R C 2.905 179.416 176.300 0.351 0.000 1.137 103 R CA 1.730 58.067 56.100 0.394 0.000 0.943 103 R CB -0.568 29.876 30.300 0.239 0.000 0.846 103 R HN 0.288 nan 8.270 nan 0.000 0.431 104 A N 1.041 124.030 122.820 0.283 0.000 1.978 104 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 104 A C 2.224 180.050 177.584 0.403 0.000 1.170 104 A CA 1.381 53.606 52.037 0.313 0.000 0.636 104 A CB -0.520 18.671 19.000 0.318 0.000 0.810 104 A HN 0.395 nan 8.150 nan 0.000 0.448 105 L N -1.973 119.496 121.223 0.409 0.000 2.093 105 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 105 L C 2.585 179.670 176.870 0.358 0.000 1.085 105 L CA 1.195 56.290 54.840 0.425 0.000 0.755 105 L CB -0.436 41.830 42.059 0.345 0.000 0.904 105 L HN 0.776 nan 8.230 nan 0.000 0.435 106 W N 1.001 122.434 121.300 0.221 0.000 2.358 106 W HA -0.242 4.418 4.660 -0.000 0.000 0.303 106 W C 2.364 178.906 176.519 0.039 0.000 1.208 106 W CA 1.636 59.057 57.345 0.127 0.000 1.274 106 W CB 0.037 29.546 29.460 0.082 0.000 1.138 106 W HN 0.192 nan 8.180 nan 0.000 0.515 107 A N -0.461 122.447 122.820 0.146 0.000 1.902 107 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 107 A C 2.004 179.488 177.584 -0.167 0.000 1.181 107 A CA 1.809 53.839 52.037 -0.011 0.000 0.623 107 A CB -1.636 17.403 19.000 0.066 0.000 0.818 107 A HN 0.554 nan 8.150 nan 0.000 0.443 108 H N -0.268 118.635 119.070 -0.279 0.000 2.387 108 H HA -0.060 4.496 4.556 -0.000 0.000 0.299 108 H C 2.343 177.417 175.328 -0.423 0.000 1.090 108 H CA 1.284 57.038 56.048 -0.490 0.000 1.332 108 H CB -0.019 29.329 29.762 -0.690 0.000 1.386 108 H HN 0.449 nan 8.280 nan 0.000 0.516 109 A N 1.607 124.201 122.820 -0.377 0.000 1.873 109 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 109 A C 2.534 179.811 177.584 -0.513 0.000 1.193 109 A CA 1.821 53.578 52.037 -0.467 0.000 0.629 109 A CB -0.597 18.073 19.000 -0.549 0.000 0.826 109 A HN 0.460 nan 8.150 nan 0.000 0.447 110 R N -0.750 119.404 120.500 -0.577 0.000 2.120 110 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 110 R C 2.273 178.386 176.300 -0.312 0.000 1.123 110 R CA 1.430 57.272 56.100 -0.430 0.000 0.975 110 R CB -0.281 29.795 30.300 -0.374 0.000 0.866 110 R HN 0.811 nan 8.270 nan 0.000 0.446 111 E N 1.087 121.078 120.200 -0.349 0.000 2.072 111 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 111 E C 1.928 178.323 176.600 -0.342 0.000 0.982 111 E CA 0.669 56.875 56.400 -0.323 0.000 0.803 111 E CB 0.095 29.582 29.700 -0.354 0.000 0.755 111 E HN 0.268 nan 8.360 nan 0.000 0.453 112 L N 0.349 121.304 121.223 -0.447 0.000 2.093 112 L HA -0.126 4.213 4.340 -0.000 0.000 0.208 112 L C 2.611 179.438 176.870 -0.072 0.000 1.085 112 L CA 0.945 55.605 54.840 -0.299 0.000 0.755 112 L CB -0.417 41.432 42.059 -0.351 0.000 0.904 112 L HN 0.225 nan 8.230 nan 0.000 0.435 113 A N -0.009 122.730 122.820 -0.134 0.000 1.898 113 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 113 A C 2.378 179.937 177.584 -0.042 0.000 1.181 113 A CA 1.399 53.399 52.037 -0.061 0.000 0.620 113 A CB -0.439 18.486 19.000 -0.125 0.000 0.819 113 A HN 0.252 nan 8.150 nan 0.000 0.442 114 R N -0.143 120.296 120.500 -0.102 0.000 2.081 114 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 114 R C 2.348 178.593 176.300 -0.091 0.000 1.131 114 R CA 1.829 57.874 56.100 -0.090 0.000 0.960 114 R CB -0.211 30.020 30.300 -0.114 0.000 0.856 114 R HN 0.621 nan 8.270 nan 0.000 0.436 115 K N -0.413 119.904 120.400 -0.137 0.000 2.097 115 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 115 K C 0.908 177.372 176.600 -0.227 0.000 1.049 115 K CA 1.413 57.582 56.287 -0.197 0.000 0.933 115 K CB -0.031 32.310 32.500 -0.264 0.000 0.717 115 K HN 0.388 nan 8.250 nan 0.000 0.442 116 H N 1.335 120.362 119.070 -0.070 0.000 2.536 116 H HA 0.022 4.578 4.556 -0.000 0.000 0.276 116 H C -0.364 174.937 175.328 -0.044 0.000 1.019 116 H CA 0.707 56.726 56.048 -0.049 0.000 1.159 116 H CB 0.165 29.898 29.762 -0.048 0.000 1.373 116 H HN 0.380 nan 8.280 nan 0.000 0.584 117 D N 0.346 120.763 120.400 0.029 0.000 2.945 117 D HA -0.171 4.468 4.640 -0.000 0.000 0.225 117 D C -0.070 176.238 176.300 0.012 0.000 1.158 117 D CA 0.559 54.563 54.000 0.008 0.000 0.805 117 D CB -0.870 39.935 40.800 0.009 0.000 1.098 117 D HN 0.281 nan 8.370 nan 0.000 0.426 118 R N -0.161 120.348 120.500 0.014 0.000 2.349 118 R HA 0.425 4.765 4.340 -0.000 0.000 0.299 118 R C 1.572 177.863 176.300 -0.015 0.000 1.027 118 R CA -0.081 56.018 56.100 -0.002 0.000 0.958 118 R CB 0.630 30.925 30.300 -0.008 0.000 1.047 118 R HN -0.105 nan 8.270 nan 0.000 0.468 119 T N -0.192 114.358 114.554 -0.008 0.000 3.009 119 T HA 0.064 4.414 4.350 -0.000 0.000 0.258 119 T C 0.278 174.979 174.700 0.001 0.000 1.063 119 T CA 0.950 63.047 62.100 -0.005 0.000 1.139 119 T CB 0.316 69.186 68.868 0.004 0.000 0.890 119 T HN 0.437 nan 8.240 nan 0.000 0.471 120 T N 2.114 116.671 114.554 0.005 0.000 2.861 120 T HA 0.621 4.971 4.350 -0.000 0.000 0.287 120 T C -1.474 173.234 174.700 0.013 0.000 1.003 120 T CA -0.588 61.528 62.100 0.026 0.000 0.977 120 T CB 2.066 70.959 68.868 0.042 0.000 0.996 120 T HN -0.127 nan 8.240 nan 0.000 0.448 121 L N 3.842 125.084 121.223 0.031 0.000 2.313 121 L HA 0.672 5.012 4.340 -0.000 0.000 0.283 121 L C 0.492 177.439 176.870 0.129 0.000 1.013 121 L CA -0.182 54.668 54.840 0.017 0.000 0.816 121 L CB 1.385 43.389 42.059 -0.092 0.000 1.236 121 L HN 0.899 nan 8.230 nan 0.000 0.419 122 T N 1.336 115.966 114.554 0.127 0.000 2.932 122 T HA 1.001 5.351 4.350 -0.000 0.000 0.289 122 T C -0.578 174.253 174.700 0.219 0.000 1.039 122 T CA -0.502 61.711 62.100 0.189 0.000 1.024 122 T CB 2.132 71.082 68.868 0.137 0.000 1.090 122 T HN 0.879 nan 8.240 nan 0.000 0.496 123 A N 1.086 124.077 122.820 0.285 0.000 2.604 123 A HA 0.730 5.050 4.320 -0.000 0.000 0.295 123 A C -0.463 177.308 177.584 0.312 0.000 1.067 123 A CA -0.952 51.239 52.037 0.256 0.000 0.683 123 A CB 1.474 20.618 19.000 0.239 0.000 1.281 123 A HN 0.877 nan 8.150 nan 0.000 0.407 124 T N 1.181 115.855 114.554 0.199 0.000 2.779 124 T HA 0.592 4.941 4.350 -0.000 0.000 0.280 124 T C -0.692 174.004 174.700 -0.007 0.000 0.987 124 T CA -0.298 61.873 62.100 0.119 0.000 0.966 124 T CB 1.149 70.006 68.868 -0.019 0.000 0.933 124 T HN 0.655 nan 8.240 nan 0.000 0.442 125 V N 3.672 123.612 119.914 0.043 0.000 2.540 125 V HA 0.380 4.500 4.120 -0.000 0.000 0.302 125 V C 0.004 176.138 176.094 0.066 0.000 1.035 125 V CA -0.932 61.366 62.300 -0.003 0.000 0.873 125 V CB 2.067 33.817 31.823 -0.122 0.000 0.992 125 V HN 0.704 nan 8.190 nan 0.000 0.428 126 V N 5.288 125.233 119.914 0.051 0.000 2.439 126 V HA 0.308 4.428 4.120 -0.000 0.000 0.271 126 V C 0.310 176.500 176.094 0.161 0.000 1.040 126 V CA 0.063 62.457 62.300 0.157 0.000 1.002 126 V CB 0.205 32.127 31.823 0.166 0.000 1.000 126 V HN 0.959 nan 8.190 nan 0.000 0.477 127 E N 2.457 122.772 120.200 0.192 0.000 2.404 127 E HA 0.521 4.871 4.350 -0.000 0.000 0.264 127 E C -0.830 175.848 176.600 0.130 0.000 0.946 127 E CA -0.943 55.551 56.400 0.157 0.000 0.806 127 E CB 1.794 31.600 29.700 0.177 0.000 1.334 127 E HN 0.503 nan 8.360 nan 0.000 0.429 128 S N 0.891 116.644 115.700 0.088 0.000 2.565 128 S HA 0.197 4.667 4.470 -0.000 0.000 0.276 128 S C -0.214 174.408 174.600 0.036 0.000 1.326 128 S CA -0.663 57.565 58.200 0.047 0.000 1.045 128 S CB 0.285 63.501 63.200 0.027 0.000 0.918 128 S HN 0.193 nan 8.310 nan 0.000 0.505 129 L N 4.512 125.740 121.223 0.009 0.000 2.417 129 L HA 0.307 4.646 4.340 -0.000 0.000 0.268 129 L C -1.436 175.432 176.870 -0.003 0.000 1.158 129 L CA -1.929 52.912 54.840 0.002 0.000 0.819 129 L CB -0.174 41.877 42.059 -0.014 0.000 1.112 129 L HN 0.420 nan 8.230 nan 0.000 0.458 130 P HA -0.023 nan 4.420 nan 0.000 0.288 130 P C 0.116 177.413 177.300 -0.006 0.000 1.448 130 P CA 0.710 63.811 63.100 0.002 0.000 0.764 130 P CB 0.149 31.852 31.700 0.005 0.000 1.472 131 S N -4.650 111.041 115.700 -0.016 0.000 1.773 131 S HA 0.099 4.569 4.470 -0.000 0.000 0.203 131 S C 1.186 175.762 174.600 -0.040 0.000 0.762 131 S CA 0.091 58.278 58.200 -0.021 0.000 1.503 131 S CB -0.899 62.292 63.200 -0.015 0.000 0.926 131 S HN 0.306 nan 8.310 nan 0.000 0.380 132 G N 3.126 111.893 108.800 -0.055 0.000 2.647 132 G HA2 0.494 4.454 3.960 -0.000 0.000 0.271 132 G HA3 0.494 4.454 3.960 -0.000 0.000 0.271 132 G C -2.795 172.022 174.900 -0.139 0.000 1.300 132 G CA -0.880 44.155 45.100 -0.108 0.000 0.997 132 G HN 0.321 nan 8.290 nan 0.000 0.533 133 P HA 0.306 nan 4.420 nan 0.000 0.265 133 P C -0.016 177.192 177.300 -0.153 0.000 1.193 133 P CA 0.013 62.982 63.100 -0.218 0.000 0.765 133 P CB 0.576 32.045 31.700 -0.385 0.000 0.823 134 A N 3.764 126.538 122.820 -0.077 0.000 2.548 134 A HA 0.093 4.413 4.320 -0.000 0.000 0.247 134 A C 0.394 177.967 177.584 -0.018 0.000 1.067 134 A CA 0.172 52.189 52.037 -0.033 0.000 0.757 134 A CB -0.332 18.660 19.000 -0.014 0.000 0.996 134 A HN 0.435 nan 8.150 nan 0.000 0.504 135 Q N 1.013 120.819 119.800 0.009 0.000 2.204 135 Q HA 0.228 4.568 4.340 -0.000 0.000 0.254 135 Q C -0.553 175.475 176.000 0.047 0.000 0.981 135 Q CA -0.780 55.049 55.803 0.044 0.000 0.897 135 Q CB 1.082 29.866 28.738 0.078 0.000 1.273 135 Q HN 0.826 nan 8.270 nan 0.000 0.464 136 D N 2.305 122.738 120.400 0.054 0.000 2.487 136 D HA -0.001 4.639 4.640 -0.000 0.000 0.243 136 D C -1.479 174.845 176.300 0.040 0.000 1.154 136 D CA -1.079 52.945 54.000 0.039 0.000 0.876 136 D CB 0.799 41.619 40.800 0.032 0.000 1.161 136 D HN 0.186 nan 8.370 nan 0.000 0.478 137 P HA 0.077 nan 4.420 nan 0.000 0.245 137 P C 1.305 178.621 177.300 0.027 0.000 1.206 137 P CA 0.121 63.246 63.100 0.042 0.000 0.781 137 P CB 0.249 31.974 31.700 0.041 0.000 0.994 138 G N 2.360 111.167 108.800 0.012 0.000 2.553 138 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 138 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 138 G C -0.708 174.184 174.900 -0.013 0.000 1.195 138 G CA 1.100 46.197 45.100 -0.005 0.000 0.779 138 G HN 0.262 nan 8.290 nan 0.000 0.577 139 P HA -0.059 nan 4.420 nan 0.000 0.215 139 P C 2.262 179.479 177.300 -0.138 0.000 1.157 139 P CA 2.174 65.237 63.100 -0.061 0.000 0.868 139 P CB -0.224 31.441 31.700 -0.058 0.000 0.788 140 A N -0.259 122.492 122.820 -0.115 0.000 1.930 140 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 140 A C 2.300 179.789 177.584 -0.158 0.000 1.175 140 A CA 2.002 53.936 52.037 -0.172 0.000 0.627 140 A CB -1.570 17.538 19.000 0.181 0.000 0.815 140 A HN 0.185 nan 8.150 nan 0.000 0.443 141 A N -1.028 121.769 122.820 -0.038 0.000 1.902 141 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 141 A C 2.037 179.580 177.584 -0.068 0.000 1.181 141 A CA 1.623 53.647 52.037 -0.021 0.000 0.623 141 A CB -0.707 18.302 19.000 0.015 0.000 0.818 141 A HN 0.725 nan 8.150 nan 0.000 0.443 142 F N 1.082 120.890 119.950 -0.237 0.000 2.102 142 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 142 F C 2.498 178.024 175.800 -0.457 0.000 1.105 142 F CA 1.269 59.096 58.000 -0.289 0.000 1.239 142 F CB -0.596 38.252 39.000 -0.253 0.000 0.991 142 F HN 0.239 nan 8.300 nan 0.000 0.474 143 A N 0.648 123.076 122.820 -0.653 0.000 1.908 143 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 143 A C 2.428 179.527 177.584 -0.809 0.000 1.181 143 A CA 2.030 53.433 52.037 -1.057 0.000 0.627 143 A CB -1.648 16.454 19.000 -1.497 0.000 0.818 143 A HN 0.568 nan 8.150 nan 0.000 0.445 144 A N -0.269 122.251 122.820 -0.501 0.000 1.902 144 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 144 A C 2.449 179.875 177.584 -0.263 0.000 1.181 144 A CA 2.031 53.977 52.037 -0.152 0.000 0.623 144 A CB -0.927 18.099 19.000 0.042 0.000 0.818 144 A HN 1.117 nan 8.150 nan 0.000 0.443 145 A N -1.494 121.132 122.820 -0.322 0.000 2.066 145 A HA 0.055 4.374 4.320 -0.000 0.000 0.218 145 A C 1.863 179.211 177.584 -0.393 0.000 1.157 145 A CA 1.421 53.297 52.037 -0.268 0.000 0.670 145 A CB -0.328 18.561 19.000 -0.184 0.000 0.804 145 A HN 0.400 nan 8.150 nan 0.000 0.453 146 M N -1.326 117.854 119.600 -0.700 0.000 2.561 146 M HA 0.152 4.631 4.480 -0.000 0.000 0.238 146 M C 1.457 177.453 176.300 -0.507 0.000 1.131 146 M CA 0.790 55.578 55.300 -0.855 0.000 1.046 146 M CB -0.753 30.713 32.600 -1.891 0.000 1.532 146 M HN 0.735 nan 8.290 nan 0.000 0.497 147 G N 0.520 109.100 108.800 -0.367 0.000 2.157 147 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.248 147 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.248 147 G C 0.382 175.114 174.900 -0.281 0.000 0.979 147 G CA 0.263 45.223 45.100 -0.234 0.000 0.650 147 G HN 0.749 nan 8.290 nan 0.000 0.529 148 A N 0.267 122.912 122.820 -0.292 0.000 2.313 148 A HA 0.713 5.033 4.320 -0.000 0.000 0.261 148 A C 0.274 177.805 177.584 -0.088 0.000 1.090 148 A CA -0.032 51.971 52.037 -0.056 0.000 0.807 148 A CB 0.416 19.431 19.000 0.026 0.000 1.055 148 A HN 0.555 nan 8.150 nan 0.000 0.492 149 H N 0.338 119.623 119.070 0.358 0.000 2.768 149 H HA 0.326 4.882 4.556 -0.000 0.000 0.371 149 H C -0.581 174.629 175.328 -0.196 0.000 1.151 149 H CA -0.653 55.439 56.048 0.075 0.000 1.165 149 H CB 1.301 31.075 29.762 0.019 0.000 1.722 149 H HN 0.689 nan 8.280 nan 0.000 0.543 150 R N 1.089 121.241 120.500 -0.581 0.000 2.389 150 R HA 0.215 4.555 4.340 -0.000 0.000 0.295 150 R C 0.035 176.191 176.300 -0.241 0.000 1.075 150 R CA -0.218 55.422 56.100 -0.766 0.000 1.005 150 R CB 0.704 30.462 30.300 -0.902 0.000 0.987 150 R HN 0.463 nan 8.270 nan 0.000 0.452 151 S N 1.343 116.989 115.700 -0.091 0.000 2.585 151 S HA -0.048 4.422 4.470 -0.000 0.000 0.273 151 S C 0.210 174.808 174.600 -0.003 0.000 1.339 151 S CA -0.407 57.801 58.200 0.014 0.000 1.028 151 S CB 0.814 64.076 63.200 0.103 0.000 0.906 151 S HN 0.492 nan 8.310 nan 0.000 0.528 152 D N 2.239 122.640 120.400 0.002 0.000 2.845 152 D HA 0.251 4.891 4.640 -0.000 0.000 0.235 152 D C -0.177 176.139 176.300 0.028 0.000 1.158 152 D CA -0.276 53.724 54.000 0.000 0.000 0.990 152 D CB -0.830 39.963 40.800 -0.011 0.000 1.094 152 D HN 0.499 nan 8.370 nan 0.000 0.486 153 I N -2.630 117.980 120.570 0.066 0.000 2.969 153 I HA 0.641 4.811 4.170 -0.000 0.000 0.307 153 I C -2.553 173.649 176.117 0.143 0.000 1.149 153 I CA -2.827 58.529 61.300 0.093 0.000 1.008 153 I CB 1.581 39.633 38.000 0.087 0.000 1.232 153 I HN -0.261 nan 8.210 nan 0.000 0.435 154 P HA 0.189 nan 4.420 nan 0.000 0.264 154 P C -0.329 177.116 177.300 0.242 0.000 1.193 154 P CA 0.081 63.259 63.100 0.131 0.000 0.763 154 P CB 0.592 32.345 31.700 0.089 0.000 0.810 155 A N 3.151 126.052 122.820 0.135 0.000 2.313 155 A HA 0.596 4.916 4.320 -0.000 0.000 0.261 155 A C 0.716 178.340 177.584 0.066 0.000 1.090 155 A CA 0.052 52.116 52.037 0.046 0.000 0.807 155 A CB 0.032 19.017 19.000 -0.025 0.000 1.055 155 A HN 0.580 nan 8.150 nan 0.000 0.492 156 G N -0.072 108.733 108.800 0.008 0.000 2.338 156 G HA2 0.497 4.457 3.960 -0.000 0.000 0.298 156 G HA3 0.497 4.457 3.960 -0.000 0.000 0.298 156 G C -0.284 174.557 174.900 -0.098 0.000 1.140 156 G CA -0.162 44.953 45.100 0.026 0.000 0.860 156 G HN 0.658 nan 8.290 nan 0.000 0.470 157 T N 1.618 116.094 114.554 -0.131 0.000 2.728 157 T HA 0.216 4.566 4.350 -0.000 0.000 0.296 157 T C -0.356 174.174 174.700 -0.282 0.000 0.940 157 T CA -0.078 61.926 62.100 -0.160 0.000 1.013 157 T CB 0.681 69.487 68.868 -0.102 0.000 0.912 157 T HN 0.586 nan 8.240 nan 0.000 0.484 158 H N 3.171 121.936 119.070 -0.508 0.000 2.552 158 H HA 0.451 5.006 4.556 -0.000 0.000 0.311 158 H C -0.276 174.862 175.328 -0.317 0.000 1.071 158 H CA -0.343 55.291 56.048 -0.689 0.000 1.307 158 H CB 0.537 29.677 29.762 -1.037 0.000 1.416 158 H HN 0.553 nan 8.280 nan 0.000 0.464 159 Q N 3.648 123.096 119.800 -0.587 0.000 2.387 159 Q HA 0.368 4.708 4.340 -0.000 0.000 0.273 159 Q C -1.140 174.664 176.000 -0.326 0.000 1.089 159 Q CA -0.766 54.873 55.803 -0.273 0.000 0.824 159 Q CB 2.391 31.062 28.738 -0.112 0.000 1.367 159 Q HN 0.603 nan 8.270 nan 0.000 0.443 160 W N 1.845 123.164 121.300 0.032 0.000 2.702 160 W HA 0.553 5.213 4.660 -0.000 0.000 0.331 160 W C -1.219 175.247 176.519 -0.088 0.000 1.049 160 W CA -0.691 56.645 57.345 -0.014 0.000 1.230 160 W CB 1.397 30.765 29.460 -0.153 0.000 1.408 160 W HN 0.388 nan 8.180 nan 0.000 0.492 161 L N 4.151 125.311 121.223 -0.105 0.000 2.319 161 L HA 0.473 4.813 4.340 -0.000 0.000 0.281 161 L C -0.801 175.960 176.870 -0.182 0.000 1.005 161 L CA -0.288 54.292 54.840 -0.435 0.000 0.828 161 L CB 0.989 42.284 42.059 -1.273 0.000 1.227 161 L HN 0.307 nan 8.230 nan 0.000 0.415 162 D N 4.730 125.061 120.400 -0.116 0.000 2.454 162 D HA 0.137 4.777 4.640 -0.000 0.000 0.225 162 D C 0.940 177.178 176.300 -0.105 0.000 1.081 162 D CA -0.418 53.517 54.000 -0.109 0.000 0.864 162 D CB 1.022 41.763 40.800 -0.097 0.000 1.040 162 D HN 0.506 nan 8.370 nan 0.000 0.517 163 L N 3.140 124.285 121.223 -0.130 0.000 2.263 163 L HA -0.132 4.208 4.340 -0.000 0.000 0.216 163 L C 1.558 178.364 176.870 -0.107 0.000 1.111 163 L CA 1.309 56.072 54.840 -0.129 0.000 0.773 163 L CB -0.579 41.400 42.059 -0.133 0.000 0.906 163 L HN 0.400 nan 8.230 nan 0.000 0.439 164 D N -1.616 118.728 120.400 -0.094 0.000 2.347 164 D HA -0.049 4.591 4.640 -0.000 0.000 0.213 164 D C 2.360 178.627 176.300 -0.055 0.000 0.985 164 D CA 0.397 54.350 54.000 -0.077 0.000 0.879 164 D CB 0.241 40.994 40.800 -0.080 0.000 0.919 164 D HN 0.247 nan 8.370 nan 0.000 0.526 165 R N -0.906 119.569 120.500 -0.042 0.000 2.225 165 R HA 0.038 4.378 4.340 -0.000 0.000 0.194 165 R C -0.208 176.126 176.300 0.056 0.000 0.957 165 R CA 0.257 56.355 56.100 -0.004 0.000 1.042 165 R CB 0.442 30.739 30.300 -0.005 0.000 1.004 165 R HN 0.066 nan 8.270 nan 0.000 0.509 166 H N -0.361 118.661 119.070 -0.080 0.000 3.128 166 H HA 0.190 4.746 4.556 -0.000 0.000 0.336 166 H C -2.076 173.199 175.328 -0.087 0.000 1.026 166 H CA -1.048 54.956 56.048 -0.075 0.000 1.376 166 H CB 1.307 31.024 29.762 -0.075 0.000 1.882 166 H HN -0.056 nan 8.280 nan 0.000 0.479 167 D N 6.576 126.589 120.400 -0.645 0.000 2.456 167 D HA 0.207 4.847 4.640 -0.000 0.000 0.219 167 D C -1.648 174.294 176.300 -0.597 0.000 1.126 167 D CA -2.508 51.204 54.000 -0.480 0.000 0.890 167 D CB 1.525 42.166 40.800 -0.265 0.000 1.025 167 D HN 0.413 nan 8.370 nan 0.000 0.511 168 P HA -0.067 nan 4.420 nan 0.000 0.230 168 P C 0.887 178.114 177.300 -0.122 0.000 1.158 168 P CA 0.116 63.089 63.100 -0.211 0.000 0.769 168 P CB 0.557 32.226 31.700 -0.052 0.000 0.807 169 L N -0.864 120.276 121.223 -0.138 0.000 2.667 169 L HA 0.317 4.657 4.340 -0.000 0.000 0.232 169 L C 2.278 179.098 176.870 -0.083 0.000 1.138 169 L CA -0.271 54.518 54.840 -0.085 0.000 0.921 169 L CB -1.549 40.466 42.059 -0.074 0.000 1.180 169 L HN -0.113 nan 8.230 nan 0.000 0.487 170 A N -0.852 121.901 122.820 -0.112 0.000 2.024 170 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 170 A C 1.156 178.710 177.584 -0.050 0.000 1.164 170 A CA 1.566 53.553 52.037 -0.084 0.000 0.643 170 A CB -0.237 18.705 19.000 -0.097 0.000 0.806 170 A HN 0.346 nan 8.150 nan 0.000 0.451 171 D N -0.548 119.828 120.400 -0.039 0.000 2.738 171 D HA 0.415 5.054 4.640 -0.000 0.000 0.246 171 D C 1.088 177.378 176.300 -0.016 0.000 1.270 171 D CA 0.963 54.951 54.000 -0.020 0.000 0.833 171 D CB -0.248 40.547 40.800 -0.009 0.000 1.040 171 D HN 0.535 nan 8.370 nan 0.000 0.487 172 G N -0.037 108.750 108.800 -0.022 0.000 2.692 172 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.248 172 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.248 172 G C -0.160 174.734 174.900 -0.011 0.000 1.340 172 G CA -0.397 44.694 45.100 -0.016 0.000 0.896 172 G HN 0.223 nan 8.290 nan 0.000 0.570 173 V N 2.289 122.200 119.914 -0.005 0.000 2.472 173 V HA 0.532 4.652 4.120 -0.000 0.000 0.290 173 V C -1.209 174.886 176.094 0.003 0.000 1.037 173 V CA -0.822 61.477 62.300 -0.001 0.000 0.908 173 V CB 1.344 33.168 31.823 0.000 0.000 0.985 173 V HN 0.815 nan 8.190 nan 0.000 0.454 174 P HA 0.304 nan 4.420 nan 0.000 0.271 174 P C -0.426 176.880 177.300 0.010 0.000 1.233 174 P CA -0.222 62.883 63.100 0.008 0.000 0.789 174 P CB 0.371 32.075 31.700 0.007 0.000 0.951 175 A N 1.200 124.028 122.820 0.015 0.000 2.407 175 A HA 0.273 4.593 4.320 -0.000 0.000 0.248 175 A C -0.056 177.543 177.584 0.025 0.000 1.082 175 A CA -0.468 51.582 52.037 0.021 0.000 0.785 175 A CB -0.067 18.949 19.000 0.026 0.000 1.020 175 A HN 0.385 nan 8.150 nan 0.000 0.489 176 V N 4.589 124.523 119.914 0.033 0.000 2.470 176 V HA 0.159 4.279 4.120 -0.000 0.000 0.276 176 V C -1.733 174.408 176.094 0.078 0.000 1.040 176 V CA -0.882 61.446 62.300 0.046 0.000 1.008 176 V CB 0.200 32.058 31.823 0.058 0.000 0.990 176 V HN 0.836 nan 8.190 nan 0.000 0.477 177 P HA 0.077 nan 4.420 nan 0.000 0.267 177 P C -0.111 177.344 177.300 0.258 0.000 1.195 177 P CA 0.044 63.236 63.100 0.154 0.000 0.773 177 P CB 0.363 32.113 31.700 0.083 0.000 0.837 178 A N 2.103 125.055 122.820 0.219 0.000 2.520 178 A HA 0.428 4.748 4.320 -0.000 0.000 0.245 178 A C 1.518 179.201 177.584 0.165 0.000 1.072 178 A CA 0.711 52.843 52.037 0.158 0.000 0.761 178 A CB -1.118 17.948 19.000 0.110 0.000 1.004 178 A HN 0.922 nan 8.150 nan 0.000 0.499 179 G N 0.659 109.461 108.800 0.003 0.000 2.213 179 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.236 179 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.236 179 G C -0.033 174.579 174.900 -0.479 0.000 0.991 179 G CA 0.524 45.459 45.100 -0.275 0.000 0.629 179 G HN 0.839 nan 8.290 nan 0.000 0.517 180 Y N 1.256 121.526 120.300 -0.051 0.000 2.528 180 Y HA 0.684 5.234 4.550 -0.000 0.000 0.335 180 Y C 0.673 176.553 175.900 -0.034 0.000 1.093 180 Y CA -0.364 57.711 58.100 -0.043 0.000 1.134 180 Y CB 2.249 40.700 38.460 -0.015 0.000 1.253 180 Y HN 0.455 nan 8.280 nan 0.000 0.478 181 S N 1.134 116.910 115.700 0.126 0.000 2.541 181 S HA 0.637 5.107 4.470 -0.000 0.000 0.280 181 S C -1.351 173.291 174.600 0.071 0.000 1.112 181 S CA -1.033 57.213 58.200 0.077 0.000 0.925 181 S CB 1.075 64.297 63.200 0.036 0.000 1.067 181 S HN 0.564 nan 8.310 nan 0.000 0.479 182 L N 2.193 123.442 121.223 0.043 0.000 2.397 182 L HA 0.623 4.963 4.340 -0.000 0.000 0.271 182 L C -0.649 176.225 176.870 0.007 0.000 1.148 182 L CA -0.556 54.292 54.840 0.014 0.000 0.825 182 L CB 1.178 43.233 42.059 -0.007 0.000 1.117 182 L HN 0.557 nan 8.230 nan 0.000 0.456 183 V N 0.829 120.736 119.914 -0.011 0.000 3.007 183 V HA 0.612 4.732 4.120 -0.000 0.000 0.311 183 V C -0.155 175.915 176.094 -0.040 0.000 1.120 183 V CA -0.600 61.708 62.300 0.012 0.000 0.980 183 V CB 2.482 34.331 31.823 0.044 0.000 1.033 183 V HN 0.920 nan 8.190 nan 0.000 0.429 184 T N -0.563 113.980 114.554 -0.019 0.000 2.906 184 T HA 0.891 5.240 4.350 -0.000 0.000 0.295 184 T C -1.361 173.443 174.700 0.174 0.000 1.075 184 T CA -0.667 61.331 62.100 -0.170 0.000 1.005 184 T CB 2.372 70.856 68.868 -0.639 0.000 1.136 184 T HN 1.430 nan 8.240 nan 0.000 0.498 185 W N -0.296 121.060 121.300 0.093 0.000 3.153 185 W HA 0.751 5.411 4.660 -0.000 0.000 0.316 185 W C -0.098 176.630 176.519 0.349 0.000 1.255 185 W CA -0.813 56.637 57.345 0.175 0.000 1.192 185 W CB 0.472 29.993 29.460 0.102 0.000 1.400 185 W HN 0.957 nan 8.180 nan 0.000 0.568 186 G N 0.492 109.589 108.800 0.494 0.000 3.086 186 G HA2 0.332 4.291 3.960 -0.000 0.000 0.159 186 G HA3 0.332 4.291 3.960 -0.000 0.000 0.159 186 G C 0.369 175.483 174.900 0.356 0.000 1.654 186 G CA 0.354 45.600 45.100 0.243 0.000 1.078 186 G HN 0.633 nan 8.290 nan 0.000 0.558 187 T N 0.782 115.431 114.554 0.158 0.000 2.904 187 T HA 0.086 4.436 4.350 -0.000 0.000 0.267 187 T C 0.859 175.715 174.700 0.260 0.000 1.059 187 T CA 0.625 62.835 62.100 0.184 0.000 1.137 187 T CB -0.070 68.829 68.868 0.052 0.000 0.879 187 T HN 0.025 nan 8.240 nan 0.000 0.467 188 I N 2.191 122.884 120.570 0.205 0.000 2.359 188 I HA 0.254 4.424 4.170 -0.000 0.000 0.294 188 I C 0.263 176.413 176.117 0.055 0.000 0.987 188 I CA -0.584 60.797 61.300 0.134 0.000 1.225 188 I CB 0.983 39.022 38.000 0.065 0.000 1.366 188 I HN -0.071 nan 8.210 nan 0.000 0.466 189 T N 8.304 122.802 114.554 -0.093 0.000 2.814 189 T HA 0.216 4.566 4.350 -0.000 0.000 0.297 189 T C -2.203 172.147 174.700 -0.582 0.000 0.956 189 T CA -0.700 61.051 62.100 -0.581 0.000 1.123 189 T CB 0.387 68.884 68.868 -0.619 0.000 0.902 189 T HN 0.323 nan 8.240 nan 0.000 0.528 190 P HA 0.125 nan 4.420 nan 0.000 0.268 190 P C 0.421 177.427 177.300 -0.491 0.000 1.205 190 P CA -0.278 62.546 63.100 -0.461 0.000 0.771 190 P CB 0.519 31.981 31.700 -0.397 0.000 0.858 191 D N 1.471 121.654 120.400 -0.360 0.000 2.149 191 D HA -0.234 4.406 4.640 -0.000 0.000 0.194 191 D C 1.548 177.605 176.300 -0.405 0.000 1.001 191 D CA 1.473 55.278 54.000 -0.325 0.000 0.849 191 D CB -0.355 40.310 40.800 -0.225 0.000 0.939 191 D HN 0.633 nan 8.370 nan 0.000 0.449 192 E N -0.650 119.236 120.200 -0.522 0.000 2.209 192 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 192 E C 1.032 177.166 176.600 -0.777 0.000 0.993 192 E CA 0.901 56.910 56.400 -0.653 0.000 0.819 192 E CB -0.100 29.091 29.700 -0.848 0.000 0.745 192 E HN 0.499 nan 8.360 nan 0.000 0.477 193 Y N -1.235 118.805 120.300 -0.435 0.000 2.458 193 Y HA 0.366 4.916 4.550 -0.000 0.000 0.256 193 Y C 1.962 177.570 175.900 -0.486 0.000 1.159 193 Y CA -0.141 57.672 58.100 -0.479 0.000 1.261 193 Y CB 0.441 38.442 38.460 -0.765 0.000 1.119 193 Y HN 0.142 nan 8.280 nan 0.000 0.524 194 A N 0.132 122.695 122.820 -0.429 0.000 1.841 194 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 194 A C 2.201 179.668 177.584 -0.195 0.000 1.195 194 A CA 1.903 53.616 52.037 -0.540 0.000 0.611 194 A CB -1.035 17.680 19.000 -0.476 0.000 0.835 194 A HN 0.186 nan 8.150 nan 0.000 0.443 195 V N 0.607 120.450 119.914 -0.117 0.000 2.343 195 V HA -0.136 3.983 4.120 -0.000 0.000 0.247 195 V C -0.293 175.801 176.094 -0.000 0.000 1.051 195 V CA 2.412 64.697 62.300 -0.025 0.000 1.036 195 V CB -1.426 30.381 31.823 -0.027 0.000 0.654 195 V HN 0.352 nan 8.190 nan 0.000 0.451 196 P HA -0.114 nan 4.420 nan 0.000 0.216 196 P C 1.969 179.284 177.300 0.025 0.000 1.150 196 P CA 1.275 64.398 63.100 0.039 0.000 0.837 196 P CB -0.051 31.699 31.700 0.082 0.000 0.786 197 V N 0.411 120.301 119.914 -0.040 0.000 2.343 197 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 197 V C 2.559 178.673 176.094 0.032 0.000 1.051 197 V CA 2.532 64.768 62.300 -0.106 0.000 1.036 197 V CB -1.603 30.114 31.823 -0.177 0.000 0.654 197 V HN 0.282 nan 8.190 nan 0.000 0.451 198 S N 1.517 117.278 115.700 0.102 0.000 2.399 198 S HA -0.236 4.234 4.470 -0.000 0.000 0.231 198 S C 1.652 176.299 174.600 0.077 0.000 1.022 198 S CA 1.518 59.791 58.200 0.121 0.000 0.983 198 S CB -0.552 62.730 63.200 0.137 0.000 0.803 198 S HN 0.884 nan 8.310 nan 0.000 0.480 199 E N 0.370 120.607 120.200 0.062 0.000 2.489 199 E HA 0.175 4.525 4.350 -0.000 0.000 0.193 199 E C 1.311 177.934 176.600 0.040 0.000 1.057 199 E CA -0.154 56.275 56.400 0.050 0.000 0.866 199 E CB -0.255 29.478 29.700 0.055 0.000 0.916 199 E HN 0.358 nan 8.360 nan 0.000 0.500 200 L N 1.301 122.559 121.223 0.058 0.000 2.552 200 L HA 0.022 4.361 4.340 -0.000 0.000 0.227 200 L C 0.495 177.388 176.870 0.038 0.000 1.146 200 L CA 1.050 55.930 54.840 0.066 0.000 0.858 200 L CB -0.013 42.120 42.059 0.124 0.000 0.969 200 L HN -0.041 nan 8.230 nan 0.000 0.451 201 E N 0.154 120.374 120.200 0.034 0.000 2.452 201 E HA 0.118 4.468 4.350 -0.000 0.000 0.293 201 E C 0.257 176.852 176.600 -0.008 0.000 1.535 201 E CA -0.215 56.200 56.400 0.025 0.000 1.816 201 E CB -0.451 29.273 29.700 0.040 0.000 1.494 201 E HN 0.066 nan 8.360 nan 0.000 0.464 212 A N 0.081 122.906 122.820 0.008 0.000 4.287 212 A HA -0.217 4.103 4.320 -0.000 0.000 0.258 212 A C 0.786 178.374 177.584 0.007 0.000 0.811 212 A CA 1.731 53.773 52.037 0.008 0.000 1.245 212 A CB -2.250 16.755 19.000 0.008 0.000 1.055 212 A HN 1.594 nan 8.150 nan 0.000 0.763 213 A N 0.957 123.781 122.820 0.006 0.000 3.074 213 A HA 0.466 4.785 4.320 -0.000 0.000 0.251 213 A C 0.716 178.303 177.584 0.006 0.000 1.695 213 A CA 0.764 52.804 52.037 0.005 0.000 1.343 213 A CB -0.764 18.239 19.000 0.005 0.000 1.078 213 A HN 1.045 nan 8.150 nan 0.000 0.644 214 Q N -0.146 119.658 119.800 0.007 0.000 2.318 214 Q HA 0.352 4.691 4.340 -0.000 0.000 0.222 214 Q C -0.344 175.659 176.000 0.007 0.000 1.003 214 Q CA -0.185 55.622 55.803 0.007 0.000 0.936 214 Q CB 0.603 29.346 28.738 0.009 0.000 1.204 214 Q HN 0.561 nan 8.270 nan 0.000 0.524 215 E N 0.010 120.214 120.200 0.007 0.000 2.639 215 E HA 0.222 4.572 4.350 -0.000 0.000 0.225 215 E C -0.403 176.201 176.600 0.008 0.000 0.921 215 E CA -0.065 56.339 56.400 0.006 0.000 1.184 215 E CB 1.528 31.232 29.700 0.005 0.000 1.160 215 E HN 0.318 nan 8.360 nan 0.000 0.547 216 V N 1.587 121.507 119.914 0.009 0.000 2.715 216 V HA 0.448 4.568 4.120 -0.000 0.000 0.310 216 V C -0.288 175.815 176.094 0.015 0.000 1.054 216 V CA -0.705 61.602 62.300 0.011 0.000 0.928 216 V CB 2.171 34.001 31.823 0.012 0.000 1.007 216 V HN 0.051 nan 8.190 nan 0.000 0.437 217 R N 1.025 121.536 120.500 0.018 0.000 2.621 217 R HA 0.554 4.894 4.340 -0.000 0.000 0.292 217 R C -0.689 175.628 176.300 0.029 0.000 0.969 217 R CA -0.459 55.654 56.100 0.022 0.000 0.887 217 R CB 2.188 32.501 30.300 0.021 0.000 1.180 217 R HN 0.789 nan 8.270 nan 0.000 0.450 218 T N 0.951 115.526 114.554 0.036 0.000 2.882 218 T HA 0.500 4.849 4.350 -0.000 0.000 0.287 218 T C -0.482 174.254 174.700 0.061 0.000 0.992 218 T CA -0.270 61.859 62.100 0.049 0.000 1.076 218 T CB 0.721 69.619 68.868 0.051 0.000 0.961 218 T HN 0.668 nan 8.240 nan 0.000 0.490 219 S N 3.519 119.265 115.700 0.076 0.000 2.579 219 S HA 0.473 4.943 4.470 -0.000 0.000 0.272 219 S C -1.371 173.311 174.600 0.137 0.000 1.141 219 S CA -0.980 57.278 58.200 0.098 0.000 0.843 219 S CB 0.818 64.062 63.200 0.072 0.000 1.122 219 S HN 0.749 nan 8.310 nan 0.000 0.468 220 Y N 1.736 122.067 120.300 0.052 0.000 2.377 220 Y HA 0.512 5.062 4.550 -0.000 0.000 0.330 220 Y C 0.164 176.124 175.900 0.101 0.000 1.108 220 Y CA -0.048 58.100 58.100 0.079 0.000 1.308 220 Y CB 0.576 39.055 38.460 0.031 0.000 1.216 220 Y HN 0.985 nan 8.280 nan 0.000 0.518 221 A N 6.705 129.418 122.820 -0.179 0.000 2.280 221 A HA 0.389 4.709 4.320 -0.000 0.000 0.320 221 A C 0.934 178.475 177.584 -0.072 0.000 1.366 221 A CA -0.756 51.240 52.037 -0.068 0.000 0.938 221 A CB 0.416 19.359 19.000 -0.095 0.000 1.157 221 A HN 0.968 nan 8.150 nan 0.000 0.536 222 R N 0.922 121.448 120.500 0.043 0.000 2.152 222 R HA -0.147 4.192 4.340 -0.000 0.000 0.232 222 R C 2.010 178.333 176.300 0.038 0.000 1.117 222 R CA 1.926 58.092 56.100 0.110 0.000 0.981 222 R CB -0.240 30.127 30.300 0.110 0.000 0.870 222 R HN 0.891 nan 8.270 nan 0.000 0.451 223 Q N -1.181 118.579 119.800 -0.066 0.000 2.224 223 Q HA -0.139 4.201 4.340 -0.000 0.000 0.203 223 Q C 1.155 177.104 176.000 -0.084 0.000 0.970 223 Q CA 1.168 56.907 55.803 -0.107 0.000 0.865 223 Q CB -0.030 28.594 28.738 -0.190 0.000 0.922 223 Q HN 0.250 nan 8.270 nan 0.000 0.445 224 F N 1.384 121.316 119.950 -0.030 0.000 2.091 224 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 224 F C 2.095 177.901 175.800 0.010 0.000 1.103 224 F CA 1.692 59.681 58.000 -0.019 0.000 1.228 224 F CB -0.405 38.554 39.000 -0.069 0.000 0.984 224 F HN 0.190 nan 8.300 nan 0.000 0.477 225 E N -0.748 119.589 120.200 0.230 0.000 2.072 225 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 225 E C 2.247 178.894 176.600 0.078 0.000 0.985 225 E CA 1.879 58.381 56.400 0.171 0.000 0.801 225 E CB -0.466 29.352 29.700 0.196 0.000 0.750 225 E HN 0.491 nan 8.360 nan 0.000 0.452 226 T N -0.370 114.206 114.554 0.037 0.000 2.867 226 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 226 T C 1.929 176.554 174.700 -0.124 0.000 1.057 226 T CA 0.932 63.002 62.100 -0.049 0.000 1.136 226 T CB -0.088 68.751 68.868 -0.047 0.000 0.874 226 T HN 0.067 nan 8.240 nan 0.000 0.466 227 M N 0.819 120.404 119.600 -0.025 0.000 2.077 227 M HA -0.065 4.414 4.480 -0.000 0.000 0.261 227 M C 2.625 178.924 176.300 -0.001 0.000 1.070 227 M CA 1.544 56.849 55.300 0.008 0.000 1.125 227 M CB -0.223 32.449 32.600 0.121 0.000 1.339 227 M HN 0.182 nan 8.290 nan 0.000 0.409 228 R N -0.420 120.115 120.500 0.059 0.000 2.091 228 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 228 R C 2.083 178.374 176.300 -0.015 0.000 1.136 228 R CA 1.731 57.863 56.100 0.052 0.000 0.959 228 R CB -0.678 29.675 30.300 0.088 0.000 0.856 228 R HN 0.340 nan 8.270 nan 0.000 0.437 229 V N 0.021 119.898 119.914 -0.062 0.000 2.358 229 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 229 V C 2.392 178.376 176.094 -0.183 0.000 1.047 229 V CA 2.065 64.311 62.300 -0.091 0.000 1.035 229 V CB -0.885 30.884 31.823 -0.090 0.000 0.658 229 V HN 0.550 nan 8.190 nan 0.000 0.452 230 G N -0.001 108.548 108.800 -0.417 0.000 2.450 230 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.220 230 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.220 230 G C 1.582 176.387 174.900 -0.159 0.000 1.130 230 G CA 0.441 45.100 45.100 -0.736 0.000 0.760 230 G HN 0.479 nan 8.290 nan 0.000 0.557 231 R N -0.052 120.431 120.500 -0.029 0.000 2.335 231 R HA 0.279 4.619 4.340 -0.000 0.000 0.223 231 R C 1.632 177.970 176.300 0.064 0.000 0.940 231 R CA 0.379 56.540 56.100 0.102 0.000 1.086 231 R CB 0.089 30.469 30.300 0.133 0.000 1.073 231 R HN 0.315 nan 8.270 nan 0.000 0.504 232 G N 1.693 110.507 108.800 0.024 0.000 2.168 232 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.257 232 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.257 232 G C -0.051 174.867 174.900 0.031 0.000 0.997 232 G CA 0.034 45.151 45.100 0.028 0.000 0.708 232 G HN 0.310 nan 8.290 nan 0.000 0.520 233 R N -0.325 120.192 120.500 0.029 0.000 2.297 233 R HA 0.612 4.952 4.340 -0.000 0.000 0.308 233 R C 0.570 176.877 176.300 0.011 0.000 1.029 233 R CA -0.593 55.528 56.100 0.035 0.000 0.929 233 R CB 0.955 31.285 30.300 0.051 0.000 1.046 233 R HN 0.254 nan 8.270 nan 0.000 0.461 234 R N 0.905 121.402 120.500 -0.006 0.000 2.598 234 R HA 0.628 4.968 4.340 -0.000 0.000 0.279 234 R C -1.099 175.115 176.300 -0.144 0.000 0.984 234 R CA -0.202 55.846 56.100 -0.086 0.000 0.999 234 R CB 1.814 32.067 30.300 -0.080 0.000 1.114 234 R HN 0.726 nan 8.270 nan 0.000 0.493 235 A N 2.140 124.795 122.820 -0.275 0.000 2.469 235 A HA 0.659 4.979 4.320 -0.000 0.000 0.299 235 A C -1.842 175.372 177.584 -0.617 0.000 1.098 235 A CA -0.538 51.326 52.037 -0.289 0.000 0.737 235 A CB 1.167 20.147 19.000 -0.033 0.000 1.312 235 A HN 0.663 nan 8.150 nan 0.000 0.414 236 Y N 0.042 120.162 120.300 -0.300 0.000 2.373 236 Y HA 0.570 5.120 4.550 -0.000 0.000 0.336 236 Y C -0.388 175.275 175.900 -0.395 0.000 0.979 236 Y CA -0.253 57.696 58.100 -0.253 0.000 1.080 236 Y CB 2.189 40.396 38.460 -0.421 0.000 1.190 236 Y HN 0.791 nan 8.280 nan 0.000 0.446 237 H N 0.452 119.480 119.070 -0.070 0.000 2.538 237 H HA 0.699 5.255 4.556 -0.000 0.000 0.353 237 H C -0.830 174.157 175.328 -0.570 0.000 1.109 237 H CA -0.822 54.882 56.048 -0.573 0.000 1.192 237 H CB 2.019 30.847 29.762 -1.556 0.000 1.555 237 H HN 0.514 nan 8.280 nan 0.000 0.518 238 T N 1.959 116.293 114.554 -0.367 0.000 2.848 238 T HA 0.614 4.963 4.350 -0.000 0.000 0.285 238 T C 0.183 174.740 174.700 -0.239 0.000 0.995 238 T CA -0.871 61.051 62.100 -0.295 0.000 0.970 238 T CB 1.579 70.362 68.868 -0.142 0.000 0.976 238 T HN 0.776 nan 8.240 nan 0.000 0.441 239 G N 0.758 109.457 108.800 -0.168 0.000 2.569 239 G HA2 0.739 4.698 3.960 -0.000 0.000 0.300 239 G HA3 0.739 4.698 3.960 -0.000 0.000 0.300 239 G C -1.400 173.510 174.900 0.016 0.000 1.269 239 G CA -0.932 44.173 45.100 0.009 0.000 0.959 239 G HN 0.930 nan 8.290 nan 0.000 0.478 240 A N 0.310 123.167 122.820 0.062 0.000 2.318 240 A HA 0.714 5.034 4.320 -0.000 0.000 0.317 240 A C -0.507 177.142 177.584 0.108 0.000 1.159 240 A CA -0.479 51.605 52.037 0.078 0.000 0.799 240 A CB 1.515 20.551 19.000 0.060 0.000 1.194 240 A HN 0.849 nan 8.150 nan 0.000 0.479 241 V N 3.164 123.144 119.914 0.110 0.000 2.539 241 V HA 0.244 4.364 4.120 -0.000 0.000 0.292 241 V C 0.325 176.449 176.094 0.050 0.000 1.045 241 V CA -0.562 61.788 62.300 0.083 0.000 0.945 241 V CB 1.535 33.403 31.823 0.076 0.000 0.993 241 V HN 0.916 nan 8.190 nan 0.000 0.464 242 H N 3.917 122.864 119.070 -0.204 0.000 2.741 242 H HA 0.156 4.712 4.556 -0.000 0.000 0.282 242 H C 0.274 175.431 175.328 -0.285 0.000 1.122 242 H CA -0.636 55.129 56.048 -0.472 0.000 1.293 242 H CB 1.002 30.395 29.762 -0.615 0.000 1.415 242 H HN 0.762 nan 8.280 nan 0.000 0.472 243 D N 4.321 124.408 120.400 -0.521 0.000 2.149 243 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 243 D C 1.988 178.085 176.300 -0.338 0.000 1.001 243 D CA 1.604 55.400 54.000 -0.340 0.000 0.849 243 D CB -0.190 40.443 40.800 -0.279 0.000 0.939 243 D HN 0.690 nan 8.370 nan 0.000 0.449 244 A N 0.194 122.680 122.820 -0.555 0.000 1.969 244 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 244 A C 2.222 179.762 177.584 -0.074 0.000 1.169 244 A CA 2.298 54.176 52.037 -0.264 0.000 0.635 244 A CB -0.484 18.384 19.000 -0.219 0.000 0.810 244 A HN 0.405 nan 8.150 nan 0.000 0.445 245 T N -5.546 109.031 114.554 0.038 0.000 3.023 245 T HA 0.412 4.762 4.350 -0.000 0.000 0.253 245 T C 1.422 176.151 174.700 0.049 0.000 1.038 245 T CA 1.074 63.234 62.100 0.100 0.000 0.962 245 T CB 0.183 69.167 68.868 0.194 0.000 1.018 245 T HN 1.597 nan 8.240 nan 0.000 0.521 246 G N 1.821 110.626 108.800 0.009 0.000 2.180 246 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.263 246 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.263 246 G C 0.370 175.294 174.900 0.040 0.000 0.989 246 G CA 0.151 45.258 45.100 0.011 0.000 0.692 246 G HN 1.241 nan 8.290 nan 0.000 0.526 247 A N -0.588 122.255 122.820 0.039 0.000 2.371 247 A HA 0.660 4.980 4.320 -0.000 0.000 0.257 247 A C 0.512 178.107 177.584 0.018 0.000 1.089 247 A CA -0.024 52.031 52.037 0.030 0.000 0.794 247 A CB 0.691 19.682 19.000 -0.015 0.000 1.029 247 A HN 1.446 nan 8.150 nan 0.000 0.488 248 L N 3.111 124.385 121.223 0.085 0.000 2.433 248 L HA 0.425 4.764 4.340 -0.000 0.000 0.284 248 L C 1.245 178.165 176.870 0.084 0.000 1.120 248 L CA 0.788 55.690 54.840 0.102 0.000 0.879 248 L CB 0.249 42.394 42.059 0.144 0.000 1.232 248 L HN 0.763 nan 8.230 nan 0.000 0.454 249 A N 3.806 126.620 122.820 -0.009 0.000 2.014 249 A HA 0.478 4.798 4.320 -0.000 0.000 0.218 249 A C 1.040 178.708 177.584 0.140 0.000 1.163 249 A CA 1.012 53.004 52.037 -0.075 0.000 0.652 249 A CB -0.516 18.389 19.000 -0.158 0.000 0.808 249 A HN 0.857 nan 8.150 nan 0.000 0.449 250 G N -2.670 106.223 108.800 0.155 0.000 2.547 250 G HA2 0.518 4.478 3.960 -0.000 0.000 0.291 250 G HA3 0.518 4.478 3.960 -0.000 0.000 0.291 250 G C -1.228 173.836 174.900 0.273 0.000 1.471 250 G CA 0.033 45.252 45.100 0.198 0.000 0.798 250 G HN 1.093 nan 8.290 nan 0.000 0.504 251 Y N -1.236 119.097 120.300 0.055 0.000 2.750 251 Y HA 0.866 5.416 4.550 -0.000 0.000 0.335 251 Y C -0.962 174.943 175.900 0.007 0.000 1.252 251 Y CA -0.817 57.294 58.100 0.019 0.000 1.064 251 Y CB 1.591 40.098 38.460 0.079 0.000 1.321 251 Y HN 1.095 nan 8.280 nan 0.000 0.451 252 T N 1.399 115.525 114.554 -0.712 0.000 2.802 252 T HA 0.754 5.104 4.350 -0.000 0.000 0.311 252 T C -1.681 172.656 174.700 -0.605 0.000 1.405 252 T CA 0.059 61.764 62.100 -0.658 0.000 1.016 252 T CB 0.938 69.627 68.868 -0.298 0.000 1.352 252 T HN 1.558 nan 8.240 nan 0.000 0.498 253 S N 0.638 116.064 115.700 -0.457 0.000 2.638 253 S HA 0.872 5.342 4.470 -0.000 0.000 0.274 253 S C -1.676 172.774 174.600 -0.251 0.000 1.157 253 S CA -0.701 57.251 58.200 -0.414 0.000 0.826 253 S CB 1.583 64.498 63.200 -0.474 0.000 1.139 253 S HN 0.694 nan 8.310 nan 0.000 0.474 254 V N 1.206 120.992 119.914 -0.213 0.000 2.760 254 V HA 0.785 4.905 4.120 -0.000 0.000 0.309 254 V C -0.305 175.765 176.094 -0.040 0.000 1.077 254 V CA -0.550 61.705 62.300 -0.074 0.000 0.910 254 V CB 1.885 33.699 31.823 -0.016 0.000 1.008 254 V HN 1.045 nan 8.190 nan 0.000 0.424 255 S N 3.417 119.118 115.700 0.002 0.000 2.501 255 S HA 0.839 5.309 4.470 -0.000 0.000 0.301 255 S C -0.834 173.813 174.600 0.078 0.000 1.096 255 S CA -0.594 57.621 58.200 0.026 0.000 1.063 255 S CB 1.382 64.599 63.200 0.028 0.000 1.042 255 S HN 0.771 nan 8.310 nan 0.000 0.494 256 K N 2.209 122.662 120.400 0.087 0.000 2.482 256 K HA 0.494 4.814 4.320 -0.000 0.000 0.251 256 K C -0.370 176.285 176.600 0.091 0.000 0.936 256 K CA -0.409 55.948 56.287 0.117 0.000 0.791 256 K CB 1.540 34.148 32.500 0.179 0.000 1.213 256 K HN 0.740 nan 8.250 nan 0.000 0.428 257 T N 0.345 114.955 114.554 0.094 0.000 2.874 257 T HA 0.186 4.536 4.350 -0.000 0.000 0.281 257 T C 0.958 175.699 174.700 0.069 0.000 0.994 257 T CA -0.242 61.902 62.100 0.074 0.000 1.015 257 T CB 1.079 69.987 68.868 0.067 0.000 1.028 257 T HN 0.528 nan 8.240 nan 0.000 0.523 258 T N 1.358 115.945 114.554 0.056 0.000 2.684 258 T HA 0.095 4.445 4.350 -0.000 0.000 0.267 258 T C 1.273 176.002 174.700 0.049 0.000 1.036 258 T CA 1.498 63.629 62.100 0.051 0.000 1.148 258 T CB -0.858 68.037 68.868 0.045 0.000 0.863 258 T HN 0.929 nan 8.240 nan 0.000 0.436 259 G N 0.147 108.972 108.800 0.040 0.000 2.528 259 G HA2 0.436 4.395 3.960 -0.000 0.000 0.289 259 G HA3 0.436 4.395 3.960 -0.000 0.000 0.289 259 G C -0.447 174.481 174.900 0.047 0.000 1.192 259 G CA -0.767 44.352 45.100 0.031 0.000 0.921 259 G HN 0.570 nan 8.290 nan 0.000 0.512 260 N N -0.234 118.495 118.700 0.049 0.000 2.663 260 N HA -0.146 4.594 4.740 -0.000 0.000 0.263 260 N C -2.083 173.529 175.510 0.171 0.000 1.109 260 N CA 0.225 53.340 53.050 0.109 0.000 0.701 260 N CB -0.240 38.272 38.487 0.043 0.000 0.879 260 N HN 0.361 nan 8.380 nan 0.000 0.550 261 P HA -0.189 nan 4.420 nan 0.000 0.223 261 P C 0.962 178.320 177.300 0.098 0.000 1.144 261 P CA 1.466 64.624 63.100 0.097 0.000 0.783 261 P CB 0.215 31.952 31.700 0.061 0.000 0.771 262 A N -2.519 120.385 122.820 0.140 0.000 2.218 262 A HA 0.097 4.417 4.320 -0.000 0.000 0.209 262 A C 0.460 178.012 177.584 -0.054 0.000 1.168 262 A CA 0.208 52.258 52.037 0.023 0.000 0.804 262 A CB -0.560 18.417 19.000 -0.039 0.000 0.834 262 A HN 0.122 nan 8.150 nan 0.000 0.482 263 Y N -1.397 118.941 120.300 0.062 0.000 2.468 263 Y HA 0.648 5.198 4.550 -0.000 0.000 0.342 263 Y C 0.318 176.281 175.900 0.105 0.000 1.021 263 Y CA -0.249 57.923 58.100 0.120 0.000 1.079 263 Y CB 1.969 40.522 38.460 0.155 0.000 1.226 263 Y HN 0.200 nan 8.280 nan 0.000 0.460 264 A N 2.311 125.285 122.820 0.256 0.000 2.610 264 A HA 0.707 5.027 4.320 -0.000 0.000 0.291 264 A C -2.536 175.132 177.584 0.140 0.000 1.086 264 A CA -0.673 51.463 52.037 0.164 0.000 0.677 264 A CB 2.011 21.063 19.000 0.087 0.000 1.278 264 A HN 0.567 nan 8.150 nan 0.000 0.414 265 L N 0.807 122.088 121.223 0.096 0.000 2.356 265 L HA 0.603 4.943 4.340 -0.000 0.000 0.277 265 L C -0.415 176.468 176.870 0.022 0.000 0.996 265 L CA -0.154 54.720 54.840 0.056 0.000 0.822 265 L CB 1.386 43.486 42.059 0.068 0.000 1.256 265 L HN 0.974 nan 8.230 nan 0.000 0.413 266 Q N 3.238 123.037 119.800 -0.001 0.000 2.331 266 Q HA 0.559 4.899 4.340 -0.000 0.000 0.257 266 Q C 0.026 175.969 176.000 -0.095 0.000 0.957 266 Q CA -0.320 55.459 55.803 -0.039 0.000 0.923 266 Q CB 1.434 30.165 28.738 -0.012 0.000 1.212 266 Q HN 0.955 nan 8.270 nan 0.000 0.443 267 G N 3.000 111.736 108.800 -0.107 0.000 2.504 267 G HA2 0.316 4.276 3.960 -0.000 0.000 0.257 267 G HA3 0.316 4.276 3.960 -0.000 0.000 0.257 267 G C -0.025 174.788 174.900 -0.145 0.000 1.451 267 G CA -0.824 44.211 45.100 -0.109 0.000 1.059 267 G HN 0.786 nan 8.290 nan 0.000 0.550 268 M N -0.345 119.176 119.600 -0.131 0.000 2.235 268 M HA 0.456 4.936 4.480 -0.000 0.000 0.351 268 M C -0.775 175.410 176.300 -0.192 0.000 1.178 268 M CA -0.045 55.180 55.300 -0.125 0.000 1.143 268 M CB 0.930 33.498 32.600 -0.053 0.000 1.530 268 M HN 0.119 nan 8.290 nan 0.000 0.461 269 T N 3.115 117.578 114.554 -0.152 0.000 2.749 269 T HA 0.552 4.902 4.350 -0.000 0.000 0.287 269 T C -0.351 174.320 174.700 -0.048 0.000 0.970 269 T CA -0.626 61.388 62.100 -0.144 0.000 0.980 269 T CB 1.005 69.802 68.868 -0.119 0.000 0.924 269 T HN 0.539 nan 8.240 nan 0.000 0.456 270 V N 4.255 124.181 119.914 0.021 0.000 2.448 270 V HA 0.507 4.627 4.120 -0.000 0.000 0.295 270 V C -0.228 175.957 176.094 0.152 0.000 1.025 270 V CA -0.814 61.556 62.300 0.117 0.000 0.859 270 V CB 1.888 33.840 31.823 0.216 0.000 0.988 270 V HN 0.669 nan 8.190 nan 0.000 0.431 271 V N 4.055 124.045 119.914 0.126 0.000 2.409 271 V HA 0.349 4.469 4.120 -0.000 0.000 0.291 271 V C 0.133 176.352 176.094 0.207 0.000 1.020 271 V CA -0.767 61.628 62.300 0.158 0.000 0.848 271 V CB 1.422 33.314 31.823 0.116 0.000 0.990 271 V HN 0.912 nan 8.190 nan 0.000 0.430 272 H N 5.495 124.659 119.070 0.157 0.000 3.094 272 H HA 0.005 4.560 4.556 -0.000 0.000 0.320 272 H C 1.545 176.968 175.328 0.157 0.000 1.000 272 H CA 0.735 56.888 56.048 0.176 0.000 1.413 272 H CB 0.815 30.726 29.762 0.247 0.000 1.405 272 H HN 0.782 nan 8.280 nan 0.000 0.586 273 R N 3.261 123.859 120.500 0.163 0.000 2.127 273 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 273 R C 1.313 177.749 176.300 0.226 0.000 1.134 273 R CA 1.939 58.127 56.100 0.146 0.000 0.975 273 R CB -0.164 30.148 30.300 0.019 0.000 0.865 273 R HN 0.602 nan 8.270 nan 0.000 0.447 274 E N -0.001 120.465 120.200 0.442 0.000 2.511 274 E HA -0.043 4.307 4.350 -0.000 0.000 0.196 274 E C 0.198 176.561 176.600 -0.395 0.000 1.066 274 E CA 0.311 56.692 56.400 -0.031 0.000 0.871 274 E CB 0.247 29.820 29.700 -0.212 0.000 0.863 274 E HN 0.546 nan 8.360 nan 0.000 0.520 275 H N -0.058 119.114 119.070 0.169 0.000 2.549 275 H HA 0.220 4.775 4.556 -0.000 0.000 0.253 275 H C 0.101 175.573 175.328 0.240 0.000 1.170 275 H CA -0.295 55.839 56.048 0.143 0.000 0.943 275 H CB 0.365 30.163 29.762 0.060 0.000 1.849 275 H HN -0.116 nan 8.280 nan 0.000 0.603 276 R N 0.016 120.665 120.500 0.247 0.000 2.637 276 R HA 0.250 4.590 4.340 -0.000 0.000 0.269 276 R C 1.217 177.587 176.300 0.115 0.000 1.089 276 R CA 0.536 56.737 56.100 0.168 0.000 1.177 276 R CB 0.303 30.659 30.300 0.094 0.000 1.091 276 R HN 0.570 nan 8.270 nan 0.000 0.540 277 G N 0.601 109.398 108.800 -0.004 0.000 2.159 277 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.256 277 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.256 277 G C 0.155 174.820 174.900 -0.391 0.000 0.977 277 G CA 0.719 45.714 45.100 -0.175 0.000 0.652 277 G HN 0.709 nan 8.290 nan 0.000 0.531 278 H N -0.556 118.498 119.070 -0.027 0.000 2.592 278 H HA 0.575 5.131 4.556 -0.000 0.000 0.279 278 H C 1.651 176.928 175.328 -0.085 0.000 1.089 278 H CA 0.686 56.692 56.048 -0.070 0.000 1.150 278 H CB 0.656 30.311 29.762 -0.179 0.000 1.575 278 H HN 1.365 nan 8.280 nan 0.000 0.547 279 A N 0.184 123.008 122.820 0.007 0.000 2.860 279 A HA -0.212 4.108 4.320 -0.000 0.000 0.267 279 A C -0.154 177.424 177.584 -0.011 0.000 1.421 279 A CA 0.115 52.151 52.037 -0.002 0.000 0.831 279 A CB -2.388 16.610 19.000 -0.004 0.000 1.041 279 A HN 0.183 nan 8.150 nan 0.000 0.623 280 L N -1.351 119.862 121.223 -0.016 0.000 2.452 280 L HA 0.600 4.940 4.340 -0.000 0.000 0.267 280 L C 1.784 178.649 176.870 -0.009 0.000 1.188 280 L CA 1.888 56.706 54.840 -0.037 0.000 0.821 280 L CB 0.356 42.386 42.059 -0.047 0.000 1.102 280 L HN 1.529 nan 8.230 nan 0.000 0.470 281 G N 0.903 109.695 108.800 -0.014 0.000 3.597 281 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.202 281 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.202 281 G C 1.042 175.934 174.900 -0.014 0.000 1.702 281 G CA 0.236 45.328 45.100 -0.013 0.000 1.354 281 G HN 0.511 nan 8.290 nan 0.000 0.609 282 T N 1.738 116.289 114.554 -0.004 0.000 2.652 282 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 282 T C 2.326 177.027 174.700 0.001 0.000 1.039 282 T CA 2.222 64.325 62.100 0.005 0.000 1.153 282 T CB -0.358 68.516 68.868 0.010 0.000 0.863 282 T HN 0.583 nan 8.240 nan 0.000 0.428 283 L N 1.035 122.253 121.223 -0.008 0.000 1.990 283 L HA -0.053 4.287 4.340 -0.000 0.000 0.213 283 L C 2.249 179.110 176.870 -0.015 0.000 1.072 283 L CA 1.689 56.522 54.840 -0.011 0.000 0.755 283 L CB -0.938 41.108 42.059 -0.022 0.000 0.889 283 L HN 0.262 nan 8.230 nan 0.000 0.432 284 L N -0.629 120.580 121.223 -0.024 0.000 1.989 284 L HA -0.276 4.064 4.340 -0.000 0.000 0.211 284 L C 2.683 179.532 176.870 -0.036 0.000 1.071 284 L CA 1.894 56.712 54.840 -0.037 0.000 0.749 284 L CB -0.628 41.404 42.059 -0.046 0.000 0.890 284 L HN 0.288 nan 8.230 nan 0.000 0.431 285 K N -0.136 120.248 120.400 -0.027 0.000 2.057 285 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 285 K C 2.104 178.710 176.600 0.011 0.000 1.049 285 K CA 1.169 57.450 56.287 -0.009 0.000 0.931 285 K CB -0.220 32.290 32.500 0.017 0.000 0.714 285 K HN 0.263 nan 8.250 nan 0.000 0.440 286 L N 0.443 121.673 121.223 0.012 0.000 2.056 286 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 286 L C 2.613 179.487 176.870 0.006 0.000 1.078 286 L CA 1.030 55.876 54.840 0.011 0.000 0.749 286 L CB -0.509 41.556 42.059 0.009 0.000 0.901 286 L HN 0.198 nan 8.230 nan 0.000 0.433 287 A N -0.210 122.611 122.820 0.002 0.000 1.902 287 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 287 A C 2.116 179.721 177.584 0.035 0.000 1.181 287 A CA 1.994 54.035 52.037 0.007 0.000 0.623 287 A CB -0.806 18.186 19.000 -0.013 0.000 0.818 287 A HN 0.501 nan 8.150 nan 0.000 0.443 288 N N -0.527 118.187 118.700 0.023 0.000 2.142 288 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 288 N C 1.803 177.338 175.510 0.041 0.000 1.023 288 N CA 1.465 54.553 53.050 0.064 0.000 0.852 288 N CB -0.142 38.340 38.487 -0.009 0.000 0.998 288 N HN 0.351 nan 8.380 nan 0.000 0.424 289 L N 2.244 123.469 121.223 0.002 0.000 2.012 289 L HA -0.162 4.177 4.340 -0.000 0.000 0.210 289 L C 2.315 179.159 176.870 -0.044 0.000 1.073 289 L CA 1.814 56.634 54.840 -0.033 0.000 0.748 289 L CB -0.862 41.185 42.059 -0.020 0.000 0.891 289 L HN 0.200 nan 8.230 nan 0.000 0.431 290 E N -1.709 118.488 120.200 -0.004 0.000 2.085 290 E HA -0.319 4.031 4.350 -0.000 0.000 0.194 290 E C 2.242 178.874 176.600 0.053 0.000 0.994 290 E CA 1.538 57.942 56.400 0.006 0.000 0.801 290 E CB -0.405 29.308 29.700 0.020 0.000 0.743 290 E HN 0.625 nan 8.360 nan 0.000 0.453 291 Y N 1.155 121.423 120.300 -0.052 0.000 2.128 291 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 291 Y C 2.086 177.912 175.900 -0.124 0.000 1.154 291 Y CA 1.341 59.432 58.100 -0.014 0.000 1.149 291 Y CB -0.686 37.769 38.460 -0.008 0.000 0.976 291 Y HN -0.097 nan 8.280 nan 0.000 0.505 292 V N -0.079 119.573 119.914 -0.436 0.000 2.287 292 V HA -0.309 3.810 4.120 -0.000 0.000 0.248 292 V C 2.436 178.277 176.094 -0.423 0.000 1.053 292 V CA 1.892 63.729 62.300 -0.772 0.000 1.027 292 V CB -0.882 30.627 31.823 -0.524 0.000 0.646 292 V HN 0.323 nan 8.190 nan 0.000 0.447 293 L N -0.263 120.831 121.223 -0.215 0.000 2.201 293 L HA -0.055 4.284 4.340 -0.000 0.000 0.212 293 L C 2.432 179.225 176.870 -0.127 0.000 1.105 293 L CA 1.619 56.371 54.840 -0.146 0.000 0.775 293 L CB -1.103 40.894 42.059 -0.104 0.000 0.913 293 L HN 0.289 nan 8.230 nan 0.000 0.440 294 R N -1.484 118.950 120.500 -0.110 0.000 2.189 294 R HA -0.131 4.209 4.340 -0.000 0.000 0.218 294 R C 1.571 177.659 176.300 -0.352 0.000 1.074 294 R CA 1.180 57.181 56.100 -0.164 0.000 0.991 294 R CB -0.010 30.235 30.300 -0.091 0.000 0.883 294 R HN 0.432 nan 8.270 nan 0.000 0.457 295 H N -1.637 117.332 119.070 -0.168 0.000 2.729 295 H HA 0.247 4.803 4.556 -0.000 0.000 0.263 295 H C -0.179 175.099 175.328 -0.085 0.000 0.961 295 H CA 0.194 56.179 56.048 -0.105 0.000 1.217 295 H CB 0.867 30.573 29.762 -0.094 0.000 1.447 295 H HN 0.033 nan 8.280 nan 0.000 0.496 296 E N 1.016 121.184 120.200 -0.054 0.000 3.374 296 E HA 0.150 4.500 4.350 -0.000 0.000 0.223 296 E C -1.939 174.623 176.600 -0.064 0.000 1.210 296 E CA -1.703 54.674 56.400 -0.040 0.000 0.987 296 E CB 0.992 30.654 29.700 -0.063 0.000 1.322 296 E HN 0.177 nan 8.360 nan 0.000 0.404 297 P HA -0.143 nan 4.420 nan 0.000 0.225 297 P C 0.437 177.708 177.300 -0.049 0.000 1.148 297 P CA 0.948 64.013 63.100 -0.059 0.000 0.779 297 P CB 0.508 32.178 31.700 -0.051 0.000 0.780 298 E N -0.616 119.564 120.200 -0.033 0.000 2.478 298 E HA 0.058 4.408 4.350 -0.000 0.000 0.194 298 E C 0.237 176.814 176.600 -0.039 0.000 1.045 298 E CA -0.220 56.163 56.400 -0.029 0.000 0.868 298 E CB 0.096 29.792 29.700 -0.006 0.000 0.885 298 E HN 0.011 nan 8.360 nan 0.000 0.505 299 V N 2.325 122.212 119.914 -0.044 0.000 2.509 299 V HA -0.101 4.019 4.120 -0.000 0.000 0.297 299 V C 1.085 177.125 176.094 -0.090 0.000 1.014 299 V CA 0.770 63.036 62.300 -0.056 0.000 1.127 299 V CB 0.524 32.312 31.823 -0.058 0.000 0.925 299 V HN 0.263 nan 8.190 nan 0.000 0.480 300 R N 3.544 123.969 120.500 -0.125 0.000 2.492 300 R HA 0.385 4.725 4.340 -0.000 0.000 0.219 300 R C -0.263 175.932 176.300 -0.175 0.000 0.886 300 R CA 0.206 56.217 56.100 -0.147 0.000 1.003 300 R CB 0.249 30.457 30.300 -0.154 0.000 1.345 300 R HN 0.540 nan 8.270 nan 0.000 0.631 301 L N 1.656 122.742 121.223 -0.229 0.000 2.305 301 L HA 0.560 4.900 4.340 -0.000 0.000 0.284 301 L C -0.675 176.233 176.870 0.064 0.000 1.013 301 L CA -0.895 53.849 54.840 -0.160 0.000 0.819 301 L CB 2.386 44.172 42.059 -0.455 0.000 1.227 301 L HN -0.364 nan 8.230 nan 0.000 0.417 302 V N 2.678 122.665 119.914 0.122 0.000 2.540 302 V HA 0.389 4.509 4.120 -0.000 0.000 0.302 302 V C -0.174 175.980 176.094 0.099 0.000 1.035 302 V CA -0.640 61.725 62.300 0.108 0.000 0.873 302 V CB 1.968 33.799 31.823 0.013 0.000 0.992 302 V HN 0.862 nan 8.190 nan 0.000 0.428 303 E N 2.600 122.716 120.200 -0.140 0.000 2.235 303 E HA 0.842 5.191 4.350 -0.000 0.000 0.265 303 E C -0.832 175.626 176.600 -0.236 0.000 0.940 303 E CA -0.665 55.381 56.400 -0.591 0.000 0.819 303 E CB 2.587 31.474 29.700 -1.355 0.000 1.206 303 E HN 0.509 nan 8.360 nan 0.000 0.409 304 T N -0.501 113.833 114.554 -0.366 0.000 2.769 304 T HA 0.648 4.998 4.350 -0.000 0.000 0.306 304 T C -2.058 172.437 174.700 -0.341 0.000 1.400 304 T CA -0.175 61.723 62.100 -0.336 0.000 1.007 304 T CB 1.589 70.115 68.868 -0.570 0.000 1.392 304 T HN 0.830 nan 8.240 nan 0.000 0.500 305 A N 2.654 125.300 122.820 -0.290 0.000 2.427 305 A HA 0.805 5.125 4.320 -0.000 0.000 0.298 305 A C -1.223 176.239 177.584 -0.203 0.000 1.036 305 A CA -0.753 51.088 52.037 -0.326 0.000 0.701 305 A CB 1.296 20.003 19.000 -0.489 0.000 1.250 305 A HN 0.669 nan 8.150 nan 0.000 0.412 306 N N 0.723 119.312 118.700 -0.186 0.000 2.269 306 N HA 0.610 5.350 4.740 -0.000 0.000 0.304 306 N C -0.190 175.285 175.510 -0.058 0.000 1.072 306 N CA -0.244 52.739 53.050 -0.112 0.000 0.802 306 N CB 2.235 40.641 38.487 -0.135 0.000 1.348 306 N HN 0.901 nan 8.380 nan 0.000 0.484 307 A N 0.916 123.729 122.820 -0.011 0.000 2.511 307 A HA 0.020 4.339 4.320 -0.000 0.000 0.242 307 A C 1.383 178.940 177.584 -0.045 0.000 1.069 307 A CA -0.037 52.014 52.037 0.024 0.000 0.763 307 A CB -0.088 18.933 19.000 0.036 0.000 1.001 307 A HN 0.796 nan 8.150 nan 0.000 0.498 308 E N 1.832 122.016 120.200 -0.027 0.000 2.401 308 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 308 E C 0.168 176.673 176.600 -0.159 0.000 1.023 308 E CA 1.334 57.702 56.400 -0.053 0.000 0.859 308 E CB -0.098 29.600 29.700 -0.004 0.000 0.780 308 E HN 0.770 nan 8.360 nan 0.000 0.523 309 D N 0.586 120.858 120.400 -0.214 0.000 2.349 309 D HA -0.088 4.552 4.640 -0.000 0.000 0.214 309 D C 0.437 176.392 176.300 -0.575 0.000 1.063 309 D CA -0.242 53.498 54.000 -0.434 0.000 0.847 309 D CB -0.482 40.216 40.800 -0.171 0.000 0.933 309 D HN -0.029 nan 8.370 nan 0.000 0.513 310 N N 1.173 119.665 118.700 -0.346 0.000 3.050 310 N HA -0.052 4.688 4.740 -0.000 0.000 0.289 310 N C 0.661 176.047 175.510 -0.207 0.000 1.209 310 N CA -0.044 52.871 53.050 -0.224 0.000 1.154 310 N CB -0.398 38.019 38.487 -0.117 0.000 1.444 310 N HN 0.150 nan 8.380 nan 0.000 0.529 311 H N 0.534 119.597 119.070 -0.011 0.000 2.387 311 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 311 H C -0.869 174.448 175.328 -0.018 0.000 1.090 311 H CA 1.046 57.084 56.048 -0.015 0.000 1.332 311 H CB -1.119 28.637 29.762 -0.010 0.000 1.386 311 H HN 0.498 nan 8.280 nan 0.000 0.516 312 P HA -0.151 nan 4.420 nan 0.000 0.215 312 P C 1.715 179.022 177.300 0.011 0.000 1.157 312 P CA 1.236 64.362 63.100 0.043 0.000 0.874 312 P CB 0.032 31.750 31.700 0.030 0.000 0.790 313 M N -1.958 117.632 119.600 -0.016 0.000 2.349 313 M HA 0.014 4.494 4.480 -0.000 0.000 0.266 313 M C 2.146 178.409 176.300 -0.061 0.000 1.076 313 M CA 0.873 56.145 55.300 -0.047 0.000 1.126 313 M CB -1.359 31.196 32.600 -0.075 0.000 1.392 313 M HN -0.042 nan 8.290 nan 0.000 0.440 314 I N 0.003 120.548 120.570 -0.041 0.000 2.142 314 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 314 I C 2.524 178.639 176.117 -0.004 0.000 1.078 314 I CA 1.196 62.477 61.300 -0.032 0.000 1.343 314 I CB -0.645 37.359 38.000 0.007 0.000 1.046 314 I HN 0.214 nan 8.210 nan 0.000 0.405 315 A N 0.752 123.585 122.820 0.020 0.000 1.884 315 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 315 A C 2.426 180.017 177.584 0.013 0.000 1.197 315 A CA 2.457 54.505 52.037 0.019 0.000 0.637 315 A CB -1.240 17.774 19.000 0.023 0.000 0.827 315 A HN 0.264 nan 8.150 nan 0.000 0.450 316 V N 0.542 120.458 119.914 0.004 0.000 2.287 316 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 316 V C 2.181 178.290 176.094 0.025 0.000 1.053 316 V CA 2.481 64.785 62.300 0.008 0.000 1.027 316 V CB -1.229 30.590 31.823 -0.008 0.000 0.646 316 V HN 0.683 nan 8.190 nan 0.000 0.447 317 N N 0.003 118.696 118.700 -0.013 0.000 2.188 317 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 317 N C 1.900 177.502 175.510 0.153 0.000 1.018 317 N CA 1.087 54.149 53.050 0.019 0.000 0.858 317 N CB -0.286 38.050 38.487 -0.251 0.000 0.989 317 N HN 0.499 nan 8.380 nan 0.000 0.426 318 A N 1.294 124.156 122.820 0.070 0.000 1.873 318 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 318 A C 2.321 179.929 177.584 0.040 0.000 1.186 318 A CA 1.514 53.587 52.037 0.060 0.000 0.616 318 A CB -0.907 18.107 19.000 0.024 0.000 0.823 318 A HN 0.312 nan 8.150 nan 0.000 0.442 319 A N -1.039 121.805 122.820 0.040 0.000 2.084 319 A HA -0.047 4.273 4.320 -0.000 0.000 0.221 319 A C 1.786 179.412 177.584 0.069 0.000 1.161 319 A CA 1.710 53.768 52.037 0.035 0.000 0.653 319 A CB -0.384 18.638 19.000 0.037 0.000 0.802 319 A HN 0.399 nan 8.150 nan 0.000 0.457 320 L N -2.103 119.195 121.223 0.125 0.000 2.567 320 L HA 0.298 4.638 4.340 -0.000 0.000 0.225 320 L C 1.755 178.729 176.870 0.173 0.000 1.119 320 L CA 1.219 56.168 54.840 0.183 0.000 0.871 320 L CB -0.001 42.203 42.059 0.241 0.000 1.036 320 L HN 0.602 nan 8.230 nan 0.000 0.459 321 G N -2.045 106.767 108.800 0.020 0.000 2.192 321 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.193 321 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.193 321 G C 0.316 175.180 174.900 -0.060 0.000 0.999 321 G CA -0.583 44.428 45.100 -0.149 0.000 0.659 321 G HN 0.103 nan 8.290 nan 0.000 0.503 322 F N 2.051 121.991 119.950 -0.015 0.000 2.572 322 F HA 0.456 4.983 4.527 -0.000 0.000 0.370 322 F C 1.058 176.847 175.800 -0.019 0.000 1.103 322 F CA 0.573 58.562 58.000 -0.018 0.000 1.286 322 F CB 0.594 39.563 39.000 -0.052 0.000 1.105 322 F HN 0.095 nan 8.300 nan 0.000 0.583 323 E N 4.729 125.043 120.200 0.190 0.000 2.210 323 E HA 0.299 4.648 4.350 -0.000 0.000 0.266 323 E C -2.517 174.177 176.600 0.157 0.000 0.883 323 E CA -2.373 54.109 56.400 0.136 0.000 0.761 323 E CB 1.518 31.286 29.700 0.114 0.000 1.156 323 E HN 0.209 nan 8.360 nan 0.000 0.412 324 P HA -0.069 nan 4.420 nan 0.000 0.267 324 P C -0.877 176.511 177.300 0.147 0.000 1.209 324 P CA 0.507 63.650 63.100 0.072 0.000 0.763 324 P CB 0.261 31.976 31.700 0.024 0.000 0.816 325 Y N 3.452 123.788 120.300 0.059 0.000 2.539 325 Y HA 0.078 4.628 4.550 -0.000 0.000 0.284 325 Y C 0.427 176.400 175.900 0.122 0.000 1.134 325 Y CA 0.864 59.040 58.100 0.127 0.000 1.251 325 Y CB 0.665 39.296 38.460 0.285 0.000 1.260 325 Y HN 0.375 nan 8.280 nan 0.000 0.528 326 D N -1.271 119.268 120.400 0.231 0.000 2.692 326 D HA 0.276 4.916 4.640 -0.000 0.000 0.303 326 D C -1.468 174.912 176.300 0.135 0.000 1.278 326 D CA -0.950 53.165 54.000 0.192 0.000 0.852 326 D CB 1.226 42.240 40.800 0.358 0.000 1.375 326 D HN 0.020 nan 8.370 nan 0.000 0.453 327 R N -0.485 120.115 120.500 0.166 0.000 2.599 327 R HA 0.531 4.871 4.340 -0.000 0.000 0.295 327 R C -1.412 175.058 176.300 0.283 0.000 0.963 327 R CA -0.790 55.379 56.100 0.115 0.000 0.883 327 R CB 1.095 31.445 30.300 0.083 0.000 1.171 327 R HN 0.428 nan 8.270 nan 0.000 0.450 328 W N 4.552 125.801 121.300 -0.086 0.000 2.298 328 W HA 0.334 4.994 4.660 -0.000 0.000 0.327 328 W C -0.830 175.412 176.519 -0.462 0.000 0.988 328 W CA -0.822 56.390 57.345 -0.220 0.000 1.448 328 W CB 1.247 30.558 29.460 -0.249 0.000 1.243 328 W HN 0.158 nan 8.180 nan 0.000 0.388 329 V N 5.060 124.928 119.914 -0.076 0.000 2.427 329 V HA 0.347 4.467 4.120 -0.000 0.000 0.286 329 V C -0.125 175.930 176.094 -0.065 0.000 1.034 329 V CA -0.870 61.355 62.300 -0.125 0.000 0.893 329 V CB 0.593 32.481 31.823 0.108 0.000 0.982 329 V HN 0.041 nan 8.190 nan 0.000 0.452 330 F N 3.469 123.541 119.950 0.203 0.000 2.420 330 F HA 0.525 5.052 4.527 -0.000 0.000 0.352 330 F C -0.101 175.825 175.800 0.211 0.000 1.108 330 F CA -0.475 57.654 58.000 0.214 0.000 1.162 330 F CB 0.647 39.725 39.000 0.130 0.000 1.118 330 F HN 0.421 nan 8.300 nan 0.000 0.510 331 W N 0.992 122.437 121.300 0.242 0.000 2.882 331 W HA 0.651 5.311 4.660 -0.000 0.000 0.345 331 W C -0.290 176.333 176.519 0.173 0.000 1.125 331 W CA -0.825 56.618 57.345 0.163 0.000 1.167 331 W CB 1.988 31.503 29.460 0.092 0.000 1.431 331 W HN 0.348 nan 8.180 nan 0.000 0.543 332 T N 0.708 115.511 114.554 0.415 0.000 2.916 332 T HA 0.827 5.177 4.350 -0.000 0.000 0.305 332 T C -1.388 173.501 174.700 0.315 0.000 1.119 332 T CA -0.386 61.897 62.100 0.304 0.000 1.008 332 T CB 0.923 69.918 68.868 0.212 0.000 1.129 332 T HN 0.706 nan 8.240 nan 0.000 0.480 333 A N 2.984 125.980 122.820 0.293 0.000 2.566 333 A HA 0.789 5.109 4.320 -0.000 0.000 0.292 333 A C -1.032 176.669 177.584 0.195 0.000 1.112 333 A CA -0.843 51.367 52.037 0.288 0.000 0.707 333 A CB 1.334 20.605 19.000 0.452 0.000 1.302 333 A HN 0.809 nan 8.150 nan 0.000 0.409 334 E N 0.679 120.979 120.200 0.166 0.000 2.313 334 E HA 0.417 4.766 4.350 -0.000 0.000 0.276 334 E C 0.994 177.623 176.600 0.049 0.000 1.031 334 E CA 0.197 56.654 56.400 0.094 0.000 0.857 334 E CB 1.428 31.180 29.700 0.085 0.000 1.040 334 E HN 0.728 nan 8.360 nan 0.000 0.408 335 A N 3.682 126.498 122.820 -0.007 0.000 2.067 335 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 335 A C 1.143 178.695 177.584 -0.053 0.000 1.158 335 A CA 1.138 53.132 52.037 -0.073 0.000 0.661 335 A CB -0.762 18.191 19.000 -0.078 0.000 0.801 335 A HN 0.880 nan 8.150 nan 0.000 0.452 336 G N -1.620 107.173 108.800 -0.012 0.000 2.710 336 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.668 336 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.668 336 G C -1.074 173.819 174.900 -0.013 0.000 1.320 336 G CA -0.226 44.874 45.100 0.001 0.000 0.860 336 G HN 0.277 nan 8.290 nan 0.000 0.538 337 P HA 0.152 nan 4.420 nan 0.000 0.205 337 P C 1.031 178.316 177.300 -0.025 0.000 1.203 337 P CA 2.079 65.172 63.100 -0.012 0.000 0.926 337 P CB 0.112 31.808 31.700 -0.005 0.000 0.767 338 S N 0.000 115.684 115.700 -0.027 0.000 2.498 338 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 338 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 338 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 338 S HN 0.000 nan 8.310 nan 0.000 0.517